Gaussian 16 GINC-HAMILTON24 APULGAR Optimization meptyl-dinocap CONF4 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 97 97 716 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C18H24N2O6)] C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 340.2023999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4775,.6808,1.137;.4307,3.2115,1.0972;1.6702,3.5933,-.6072;5.3294,.5154,-1.1179;5.0123,-1.5603,-.6976;-1.1465,1.4464,-.8645;1.1911,2.8699,.226;4.6617,-.407,-.7247;.3847,-2.0236,1.1912;.0098,-2.9627,.0352;-.9224,-2.3609,-1.0121;-2.3571,-2.1807,-.5268;1.2359,-.873,.698;-3.2693,-1.5708,-1.5843;1.0966,-2.7878,2.3084;-4.7166,-1.3975,-1.1317;.7766,.4442,.6784;2.5226,-1.1263,.241;1.605,1.4673,.2048;3.3169,-.1037,-.2384;2.8717,1.2025,-.271;-5.454,-2.7075,-.8875;-1.3977,1.2215,.2831;-2.6715,1.4276,.9744;-3.726,1.9004,.3109;-5.063,2.1475,.9066;-.5335,-1.619,1.6178;-.4597,-3.8559,.4603;.9271,-3.3143,-.4478;-.9331,-3.0204,-1.8845;-.5252,-1.4069,-1.3737;-2.3866,-1.5494,.3679;-2.7428,-3.156,-.213;-2.8664,-.5974,-1.878;-3.2455,-2.1908,-2.4874;.4339,-3.5484,2.7219;1.9915,-3.3005,1.9523;1.3926,-2.1258,3.1219;-4.737,-.7918,-.2202;-5.2555,-.8215,-1.8889;2.9055,-2.1374,.2482;3.4947,1.9985,-.6514;-5.0103,-3.2822,-.0741;-6.4974,-2.5316,-.6249;-5.4424,-3.3378,-1.7786;-2.7239,1.1904,2.0297;-3.6121,2.1258,-.745;-5.1027,1.8909,1.9636;-5.3406,3.1976,.7962;-5.8259,1.5696,.3808; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500042/Gau-920076.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500042/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization meptyl-dinocap CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3561 1.3669 1.2058 1.203 1.2047 1.2057 1.1961 1.4625 1.4618 1.5359 1.5138 1.5294 1.0903 1.5258 1.0949 1.0947 1.5253 1.0937 1.0948 1.524 1.0955 1.0946 1.3951 1.3887 1.5263 1.0936 1.0957 1.0902 1.0911 1.0898 1.523 1.0947 1.0934 1.399 1.3807 1.0812 1.3788 1.3804 1.0801 1.0903 1.0903 1.0914 1.4638 1.3326 1.083 1.4844 1.0856 1.0885 1.0917 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.7061 125.534 117.4296 117.0008 125.3505 117.3636 117.2858 110.9038 110.9721 108.4101 110.8581 108.603 106.9512 115.1238 108.1327 108.8993 109.0411 109.6228 105.5852 113.7573 108.4002 110.4073 108.4112 110.0879 105.4021 112.9247 110.6882 108.5058 108.6597 110.1575 105.656 122.4836 119.3139 118.2021 114.0353 108.7865 109.4131 109.1492 109.2223 105.9177 110.0454 112.2165 111.6024 107.1286 107.8093 107.8329 114.1437 109.1104 108.7741 109.4794 108.9982 106.0175 117.6755 122.3046 120.0185 120.8113 119.7653 119.4191 121.9291 116.6901 121.3558 119.4132 119.0223 121.5645 118.0279 120.6591 121.312 112.0789 111.2975 111.1391 107.1466 107.4813 107.4602 122.1626 110.2731 127.5467 120.2258 118.1302 121.6432 124.8887 118.3521 116.7592 112.5402 110.3985 110.3612 108.4 108.5028 106.422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 -119.3575 61.0553 2.7629 -178.6525 29.6851 -148.5164 -152.3663 29.4321 -179.0238 1.0071 0.8852 -179.0838 -66.9353 170.8742 56.6104 169.3828 47.1923 -67.0715 52.2106 -69.98 175.7562 111.9653 -67.8067 -124.2875 55.9405 -7.0644 173.1635 -61.9723 57.2154 178.3813 174.3197 -66.4927 54.6733 56.0889 175.2766 -63.5575 -72.2121 167.1178 52.1311 49.4885 -71.1815 173.8318 164.6263 43.9563 -71.0304 179.6466 57.5709 -57.934 -59.6895 178.2348 62.7299 55.1315 -66.9442 177.5508 179.175 -58.7462 56.5331 -57.617 64.4618 179.7412 57.6846 179.7634 -64.9573 0.7457 -179.6572 -179.4799 0.1172 178.8087 -0.4294 -0.9731 179.7888 -66.4993 56.3245 171.552 171.6216 -65.5546 49.6729 56.2468 179.0706 -65.7019 63.4229 -176.6039 -56.8682 -59.1999 60.7733 -179.4909 -174.7517 -54.7784 64.9573 2.6136 -179.268 -176.9642 1.1541 -179.372 0.5963 -0.1313 179.837 176.6874 -2.9588 -1.5252 178.8286 -179.3732 0.2706 0.6584 -179.6978 -177.461 2.8481 1.0278 -178.6632 179.9548 -0.0352 -0.3653 179.6447 -0.4792 120.7832 -121.8468 179.5109 -59.2267 58.1433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 742 A 716 A 1128 742 2491.9005000779 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.04D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.14D-07 NBFU= 713 Berny optimization. local minimum Step number 21 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00339 0.00405 0.00434 0.00466 0.00470 0.00768 0.00838 0.00874 0.00959 0.00985 0.01125 0.01604 0.01791 0.01810 0.01911 0.01970 0.02169 0.02252 0.02289 0.02316 0.02360 0.02422 0.02866 0.03014 0.03431 0.03458 0.03504 0.03523 0.03968 0.04533 0.04823 0.04834 0.04845 0.04856 0.04949 0.05163 0.05423 0.05487 0.05569 0.05631 0.05730 0.06769 0.07197 0.07556 0.08446 0.08539 0.08607 0.08639 0.08748 0.09076 0.10925 0.11487 0.12310 0.12331 0.12467 0.12500 0.13266 0.15572 0.15964 0.15981 0.15997 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16022 0.16067 0.16149 0.17326 0.18872 0.20829 0.21814 0.21855 0.21962 0.21973 0.22145 0.22315 0.23203 0.23640 0.24468 0.24969 0.24997 0.25015 0.25038 0.25228 0.25434 0.26559 0.27945 0.28356 0.28912 0.29761 0.29908 0.30047 0.30079 0.30422 0.30812 0.32954 0.33414 0.34124 0.34170 0.34244 0.34263 0.34282 0.34285 0.34356 0.34395 0.34430 0.34453 0.34598 0.34621 0.34650 0.34717 0.34766 0.34784 0.34799 0.34872 0.34912 0.35000 0.35307 0.35389 0.35646 0.35947 0.36208 0.36500 0.37075 0.39227 0.41996 0.43318 0.46021 0.48628 0.48751 0.49849 0.51619 0.55795 0.59342 0.91663 1.01188 1.02269 1.02926 1.04931 1.10000 -4.42984975e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 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1.92517 1.89511 1.89662 1.92227 1.84922 2.12233 2.09861 2.06175 1.99191 1.89411 1.90623 1.90941 1.90329 1.85389 1.91735 1.95255 1.94348 1.87431 1.88785 1.88578 1.99347 1.90209 1.89753 1.91070 1.90118 1.85370 2.05168 2.13604 2.09536 2.10510 2.10624 2.07172 2.13114 2.03170 2.12018 2.08027 2.07365 2.12926 2.05444 2.10814 2.12060 1.95200 1.94149 1.93514 1.87418 1.87822 1.87955 2.12780 1.91547 2.23961 2.09788 2.04632 2.13898 2.18565 2.05195 2.04557 1.96017 1.92492 1.92147 1.89743 1.89833 1.85844 -2.11572 1.04218 0.10031 -3.06581 0.55522 -2.56716 -2.61922 0.54159 -3.12371 0.02178 0.01792 -3.11978 -1.15407 2.99660 0.99683 2.95831 0.82579 -1.17398 0.90002 -1.23249 3.05093 1.87380 -1.23347 -2.24239 0.93352 -0.18841 2.98751 -1.08556 0.99433 3.10659 3.03679 -1.16651 0.94575 0.98176 3.06165 -1.10928 -1.26905 2.90370 0.88840 0.85271 -1.25772 3.01016 2.87580 0.76536 -1.24994 3.14129 1.01491 -1.00432 -1.03045 3.12635 1.10712 0.97833 -1.14805 3.11591 3.11433 -1.03480 0.97915 -1.02648 1.10757 3.12152 0.99201 3.12606 -1.14318 0.05318 -3.10432 -3.12203 0.00365 3.09507 -0.02937 -0.01337 -3.13782 -1.19398 0.94880 2.96216 2.96356 -1.17685 0.83651 0.94282 3.08560 -1.18423 1.09799 -3.08954 -0.99844 -1.04010 1.05556 -3.13654 -3.06015 -0.96450 1.12660 0.01942 3.14084 -3.10547 0.01595 -3.13357 0.00400 -0.00879 3.12878 3.09751 -0.04123 -0.02500 3.11944 -3.13043 0.00829 0.01517 -3.12929 -3.10538 0.03983 0.00968 -3.12830 3.13653 -0.00022 -0.00887 3.13755 0.00041 2.11978 -2.11766 3.13719 -1.02663 1.01912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001204 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.817486e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3708 1.3933 1.2236 1.2205 1.223 1.2245 1.2019 1.4808 1.4806 1.5475 1.5211 1.5383 1.0903 1.5356 1.0964 1.0962 1.5341 1.0957 1.0963 1.5331 1.0969 1.0962 1.4031 1.3948 1.5362 1.095 1.0979 1.0929 1.0937 1.0928 1.5329 1.0962 1.0962 1.4059 1.3874 1.081 1.3846 1.3853 1.08 1.0933 1.0937 1.0948 1.4646 1.337 1.0834 1.4905 1.0877 1.0915 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.9047 125.2033 117.7478 117.0191 124.9781 117.5532 117.4687 110.5144 111.1398 108.3717 111.5227 107.6134 107.5148 115.0161 108.0194 108.3986 109.1586 109.745 106.1223 113.8979 108.552 110.1769 108.4494 109.5934 105.8367 112.962 110.3042 108.5818 108.6694 110.1377 105.9527 121.599 120.2419 118.1309 114.1299 108.5247 109.2183 109.4002 109.0498 106.2198 109.856 111.8734 111.3529 107.3894 108.1657 108.0477 114.2186 108.9822 108.7187 109.4747 108.9299 106.2096 117.5518 122.3882 120.0534 120.6131 120.6787 118.7011 122.1054 116.4067 121.4785 119.1906 118.8112 121.9978 117.7108 120.7872 121.5018 111.8416 111.2387 110.8757 107.3827 107.6142 107.69 121.9139 109.7479 128.3206 120.199 117.2451 122.5556 125.2289 117.568 117.2025 112.3091 110.2905 110.0911 108.7152 108.7664 106.4811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 -121.2388 59.6983 5.7624 -175.6452 31.8033 -147.0919 -150.079 31.0258 -178.9752 1.2474 1.0271 -178.7503 -66.1235 171.6928 57.1141 169.4984 47.3147 -67.2641 51.5672 -70.6165 174.8048 107.3474 -70.683 -128.494 53.4757 -10.808 171.1616 -62.201 56.9677 177.9917 173.9933 -66.8381 54.1859 56.248 175.4166 -63.5594 -72.71 166.3714 50.9039 48.8576 -72.061 172.4715 164.7726 43.854 -71.6135 179.9833 58.15 -57.5434 -59.0409 179.1258 63.4324 56.0538 -65.7795 178.5271 178.4405 -59.2866 56.1034 -58.8108 63.4621 178.8522 56.8409 179.1138 -65.4961 3.0504 -177.8639 -178.8791 0.2066 177.3317 -1.685 -0.766 -179.7827 -68.3962 54.3768 169.7333 169.8117 -67.4152 47.9412 54.033 176.8061 -67.8375 62.9225 -177.0056 -57.1949 -59.5823 60.4896 -179.6997 -175.323 -55.2511 64.5596 1.1171 179.9569 -177.9229 0.9168 -179.539 0.231 -0.5032 179.2669 177.4692 -2.3659 -1.4335 178.7314 -179.3611 0.4727 0.868 -179.2982 -177.9216 2.2831 0.5554 -179.2399 179.7063 -0.0144 -0.5097 179.7697 0.0253 121.4564 -121.3306 179.7469 -58.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0603153939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 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9.931490 9.037422 6.535739 5.945202 6.923024 3.557976 2.562733 1.777294 0.000000 5.497846 6.463121 7.795398 11.403284 11.464304 4.861933 7.115828 10.829747 7.298560 7.435131 6.447182 5.175226 7.565177 4.455702 8.493927 3.437118 6.751240 8.870422 7.460514 9.390057 8.777372 4.414595 4.448988 3.221770 2.131662 1.095696 6.379178 7.651348 8.413379 7.069136 6.343951 4.657483 5.642284 4.277917 5.331284 8.488653 9.426600 8.672300 2.638775 3.224561 9.611016 9.421047 4.920786 4.202345 5.290792 3.559584 2.557330 1.778066 1.755443 0.000000 C18H24N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3416,.7657,1.0769;.673,3.2954,.813;1.9024,3.4523,-.9682;5.5147,.212,-1.1416;5.1125,-1.8393,-.5562;-1.0119,1.415,-.9932;1.4133,2.8269,-.0413;4.7972,-.6622,-.6758;.3964,-1.9628,1.3105;-.0758,-2.9049,.1773;-.9704,-2.2472,-.8836;-2.3904,-1.9367,-.3931;1.3259,-.8916,.7606;-3.2644,-1.2806,-1.4684;1.0599,-2.7549,2.4502;-4.7043,-.9922,-1.0174;.9137,.4432,.6302;2.6098,-1.2282,.3319;1.7842,1.3981,.0762;3.4442,-.268,-.2218;3.0489,1.0516,-.3684;-5.5547,-2.2469,-.7885;-1.2561,1.3125,.1791;-2.4871,1.6743,.8854;-3.5247,2.1813,.2117;-4.8282,2.5809,.8138;-.4773,-1.4599,1.7258;-.6163,-3.7418,.6351;.8089,-3.3398,-.3023;-1.0406,-2.9197,-1.7459;-.5015,-1.3295,-1.2573;-2.3549,-1.2761,.4818;-2.8525,-2.8689,-.0482;-2.7874,-.3461,-1.7819;-3.2894,-1.9252,-2.3567;.3358,-3.4419,2.8953;1.9023,-3.354,2.0933;1.4263,-2.0899,3.2362;-4.6774,-.3962,-.0978;-5.1911,-.3658,-1.7739;2.9684,-2.245,.4099;3.7009,1.7903,-.8108;-5.155,-2.8676,.0179;-6.5825,-1.9855,-.521;-5.5928,-2.8628,-1.6929;-2.509,1.5158,1.9569;-3.4131,2.3097,-.8626;-4.8548,2.4147,1.8923;-5.0294,3.6394,.6163;-5.6455,2.0174,.3502; 0.2898646 0.1342879 0.1043535 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 735 733 734 735 735 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.52D-07 NBFU= 713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 -2.53407241e+00 -9.72278804e-01 1.19050935e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002135771 -0.005129437 0.013079391 -0.017681286 0.009709318 0.020297550 0.010418808 0.017821836 -0.019667018 0.017280856 0.021880456 -0.009995949 0.009631012 -0.028243684 0.000129988 0.002341369 0.002244277 -0.013857708 0.003984549 -0.013797962 -0.000820002 -0.013794177 0.003412062 0.005239194 -0.002662607 0.000713701 0.002108045 0.000932484 -0.004181740 -0.001262005 0.000907651 0.000130072 -0.002990132 -0.000789326 -0.000288036 0.002269578 0.000143675 -0.001619925 0.001605788 0.000842477 0.001885664 -0.002432831 0.001362007 -0.002506452 0.003726316 -0.001649517 0.002910772 0.000242366 0.005747876 -0.002352158 -0.001793838 0.000813352 -0.005748007 0.000441916 0.002724118 -0.005229310 -0.000123800 -0.006483612 0.001564347 0.002074082 0.003551717 0.003999832 -0.001814147 -0.002329406 -0.002598627 0.000953982 -0.012017690 0.002323728 0.003079858 0.000499905 -0.000415118 0.002188676 -0.002181228 0.001116323 -0.001853507 -0.002056699 0.000110798 0.001309609 -0.000046557 0.001604536 -0.000857300 -0.000735445 -0.000823731 0.000632658 0.001239261 0.000002412 -0.000159484 -0.000278062 -0.000951529 -0.001354885 0.000311116 0.001670756 0.000493307 0.000470479 0.001215774 0.000717487 -0.000260510 -0.001056658 0.000142983 0.001090506 0.001460993 -0.000027552 -0.000045279 -0.001197692 -0.001101549 -0.001393640 -0.001373275 0.000584421 0.001435495 -0.000635167 -0.000925487 0.000605883 0.001599996 0.001345772 0.000251960 0.000929956 0.001235446 -0.000958420 0.001007842 -0.001295160 0.001331940 0.000834465 -0.000804005 -0.000147892 -0.000001645 0.000021525 0.000966415 -0.000956927 0.001515895 -0.002294861 0.000442722 0.000565990 0.000264333 -0.001209330 -0.002075931 0.001447388 -0.000661955 0.000401029 0.001357075 -0.000167876 -0.001320336 0.000267971 -0.000646235 0.002138751 -0.000626063 0.002458281 -0.000565734 -0.001653632 -0.001258443 -0.001443242 0.028243684 0.005659494 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.44170301893 -1261.44170392179 -0.000000902851 -1261.44170390833 0.000000013458 -1261.44170393401 -0.000000025681 -1261.44170393485 -0.000000000840 -1261.44170393567 -0.000000000824 -1261.44170393581 -0.000000000132 -1261.44170393557 0.000000000234 -1261.44170393577 -0.000000000199 -1261.44170394 9 1.256436317682e+03 -7.911030509021e+03 2.909223052834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT231175.400S Tue Oct 8 06:05:42 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.165032 0.086172 0.043463 0.019434 0.006196 -0.080258 -0.240296 -0.222265 0.296766 -0.333500 -0.488748 0.033921 1.141788 -0.217613 -0.637460 -0.360526 0.038978 -0.646398 0.440771 -0.413393 -0.235618 -0.532603 -0.917428 0.040090 0.145624 -0.680596 0.155853 0.139116 0.147250 0.144428 0.158082 0.104439 0.128550 0.149551 0.135014 0.147469 0.150878 0.150456 0.133694 0.141508 0.171801 0.195816 0.129270 0.136952 0.137951 0.138920 0.173385 0.146942 0.168549 0.162592 -0.00000 -19.20806 -19.17884 -19.17737 -19.17702 -19.17683 -19.14211 -14.57453 -14.57251 -10.33557 -10.29691 -10.27216 -10.26541 -10.23527 -10.23197 -10.22971 -10.22294 -10.20630 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3.68306 3.70222 3.71969 3.76202 3.76618 3.77606 3.78297 3.78707 3.79296 3.79791 3.80712 3.81343 3.81786 3.82271 3.82763 3.85611 3.85954 3.87509 3.88809 3.91662 3.93672 4.01480 4.06120 4.09839 4.11771 4.14225 4.17747 4.19836 4.22542 4.27626 4.32941 4.36107 4.38484 4.39369 4.51745 4.54531 4.68869 4.73323 4.82896 4.98487 5.00643 5.03263 5.08595 5.09848 5.11159 5.15321 5.16613 5.18091 5.22590 5.30112 5.42741 5.67763 5.73965 5.76214 5.95341 6.25028 6.25870 23.51936 23.74394 23.82442 23.86314 23.87829 23.89057 23.89891 23.91220 23.92599 23.93588 23.94692 23.96283 23.97138 23.97727 24.01085 24.05905 24.14024 24.21518 35.38750 35.41727 49.88243 49.88856 49.96244 49.98646 49.99161 50.03436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.158215 0.092402 0.043216 0.019339 0.005125 -0.062580 -0.245132 -0.227731 0.299838 -0.342913 -0.447778 -0.015635 1.036205 -0.216824 -0.617983 -0.365864 0.106312 -0.637626 0.411621 -0.398988 -0.201685 -0.539462 -0.934499 0.031576 0.160012 -0.689484 0.159941 0.140135 0.148755 0.144327 0.160807 0.109979 0.127321 0.154153 0.133566 0.148398 0.150786 0.151857 0.134777 0.143405 0.171873 0.196447 0.130095 0.137249 0.138285 0.141107 0.174434 0.148476 0.169382 0.164767 -0.00000 -2.55934179e+00 -1.01076534e+00 1.20434926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5052 -2.5691 3.0612 7.6347 -167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125 -3.6115 -1.8158 5.4272 -6.0862 5.6575 0.9125 -213.0527 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0.000000279 -0.000001265 -0.000001186 -0.000000068 0.000000454 -0.000000863 0.000000221 0.000001803 0.000000064 -0.000000651 -0.000000611 -0.000000475 -0.000000106 -0.000000790 -0.000000064 -0.000000614 -0.000000516 -0.000001092 0.000000164 -0.000000178 -0.000000192 -0.000000188 -0.000000240 -0.000000727 0.000000971 0.000000219 -0.000001323 0.000000315 -0.000000804 -0.000000214 -0.000000274 -0.000000933 -0.000000801 -0.000000070 0.000000078 0.000000691 -0.000000231 -0.000000852 -0.000000143 0.000000020 0.000001516 -0.000000033 0.000000910 -0.000000947 -0.000001203 0.000000179 -0.000000549 0.000000679 -0.000000560 0.000001040 -0.000000741 -0.000001254 -0.000000192 0.000000929 -0.000000792 0.000000429 0.000000562 -0.000000506 -0.000000564 0.000000846 0.000000173 -0.000000426 0.000000632 -0.000000974 0.000000572 0.000001568 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4998,.6117,1.1227;.3381,3.216,1.0043;1.5606,3.5545,-.7562;5.3894,.5854,-1.0776;5.128,-1.5176,-.6074;-1.2053,1.3255,-.9142;1.1124,2.8471,.1316;4.7324,-.3603,-.6654;.4246,-2.068,1.2135;.0233,-2.9771,.0272;-.9106,-2.3257,-1.0032;-2.3506,-2.1411,-.5076;1.2798,-.9068,.7298;-3.2638,-1.489,-1.5523;1.1369,-2.8736,2.3136;-4.722,-1.3258,-1.0975;.7765,.4015,.6688;2.5856,-1.1301,.2933;1.581,1.443,.1742;3.3536,-.0858,-.2011;2.8684,1.2095,-.2788;-5.4843,-2.6468,-.9435;-1.4464,1.1424,.2489;-2.7023,1.3793,.9643;-3.7699,1.8496,.3112;-5.1004,2.1248,.9241;-.4835,-1.6501,1.6487;-.4597,-3.8731,.4348;.9378,-3.3231,-.4684;-.9307,-2.9532,-1.9012;-.505,-1.3587,-1.3229;-2.3644,-1.5284,.4022;-2.7484,-3.1204,-.2173;-2.8515,-.5081,-1.811;-3.2405,-2.0843,-2.4745;.4604,-3.6322,2.7152;2.0202,-3.3928,1.9312;1.4532,-2.2289,3.1373;-4.74,-.7805,-.1466;-5.248,-.694,-1.8225;3.0135,-2.1225,.3187;3.4694,2.0144,-.6755;-5.0457,-3.2816,-.169;-6.5287,-2.4719,-.6701;-5.476,-3.2134,-1.8803;-2.7174,1.1613,2.0254;-3.6633,2.0439,-.7537;-5.1195,1.8985,1.9917;-5.3736,3.1762,.7827;-5.8748,1.5324,.4242; Gaussian 16 GINC-HAMILTON24 APULGAR Optimization meptyl-dinocap CONF4 gas EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4998,.6117,1.1227;.3381,3.216,1.0043;1.5606,3.5545,-.7562;5.3894,.5854,-1.0776;5.128,-1.5176,-.6074;-1.2053,1.3255,-.9142;1.1124,2.8471,.1316;4.7324,-.3603,-.6654;.4246,-2.068,1.2135;.0233,-2.9771,.0272;-.9106,-2.3257,-1.0032;-2.3506,-2.1411,-.5076;1.2798,-.9068,.7298;-3.2638,-1.489,-1.5523;1.1369,-2.8736,2.3136;-4.722,-1.3258,-1.0975;.7765,.4015,.6688;2.5856,-1.1301,.2933;1.581,1.443,.1742;3.3536,-.0858,-.2011;2.8684,1.2095,-.2788;-5.4843,-2.6468,-.9435;-1.4464,1.1424,.2489;-2.7024,1.3793,.9643;-3.7699,1.8496,.3112;-5.1004,2.1248,.9241;-.4835,-1.6501,1.6487;-.4597,-3.8731,.4348;.9378,-3.3231,-.4684;-.9307,-2.9532,-1.9012;-.505,-1.3587,-1.3229;-2.3644,-1.5284,.4022;-2.7484,-3.1204,-.2173;-2.8515,-.5081,-1.811;-3.2405,-2.0843,-2.4745;.4604,-3.6322,2.7152;2.0202,-3.3928,1.9312;1.4532,-2.2289,3.1373;-4.74,-.7805,-.1466;-5.248,-.694,-1.8225;3.0135,-2.1225,.3187;3.4694,2.0144,-.6755;-5.0457,-3.2816,-.169;-6.5287,-2.4719,-.6701;-5.476,-3.2134,-1.8803;-2.7174,1.1613,2.0254;-3.6633,2.0439,-.7537;-5.1195,1.8985,1.9917;-5.3736,3.1761,.7827;-5.8748,1.5324,.4242; Optimization meptyl-dinocap CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3708 1.3933 1.2236 1.2205 1.223 1.2245 1.2019 1.4808 1.4806 1.5475 1.5211 1.5383 1.0903 1.5356 1.0964 1.0962 1.5341 1.0957 1.0963 1.5331 1.0969 1.0962 1.4031 1.3948 1.5362 1.095 1.0979 1.0929 1.0937 1.0928 1.5329 1.0962 1.0962 1.4059 1.3874 1.081 1.3846 1.3853 1.08 1.0933 1.0937 1.0948 1.4646 1.337 1.0834 1.4905 1.0877 1.0915 1.0954 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.9047 125.2033 117.7478 117.0191 124.9781 117.5532 117.4687 110.5144 111.1398 108.3717 111.5227 107.6134 107.5148 115.0161 108.0194 108.3986 109.1586 109.745 106.1223 113.8979 108.552 110.1769 108.4494 109.5934 105.8367 112.962 110.3042 108.5818 108.6694 110.1377 105.9527 121.599 120.2419 118.1309 114.1299 108.5247 109.2183 109.4002 109.0498 106.2198 109.856 111.8734 111.3529 107.3894 108.1657 108.0477 114.2186 108.9822 108.7187 109.4747 108.9299 106.2096 117.5518 122.3882 120.0534 120.6131 120.6787 118.7011 122.1054 116.4067 121.4785 119.1906 118.8112 121.9978 117.7108 120.7872 121.5018 111.8416 111.2387 110.8757 107.3827 107.6142 107.69 121.9139 109.7479 128.3206 120.199 117.2451 122.5556 125.2289 117.568 117.2025 112.3091 110.2905 110.0911 108.7152 108.7664 106.4811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 -121.2388 59.6983 5.7624 -175.6452 31.8033 -147.0919 -150.079 31.0258 -178.9752 1.2474 1.0271 -178.7503 -66.1235 171.6928 57.1141 169.4984 47.3147 -67.2641 51.5672 -70.6165 174.8048 107.3474 -70.683 -128.494 53.4757 -10.808 171.1616 -62.201 56.9677 177.9917 173.9933 -66.8381 54.1859 56.248 175.4166 -63.5594 -72.71 166.3714 50.9039 48.8576 -72.061 172.4715 164.7726 43.854 -71.6135 179.9833 58.15 -57.5434 -59.0409 179.1258 63.4324 56.0538 -65.7795 178.5271 178.4405 -59.2866 56.1034 -58.8108 63.4621 178.8522 56.8409 179.1138 -65.4961 3.0504 -177.8639 -178.8791 0.2066 177.3317 -1.685 -0.766 -179.7827 -68.3962 54.3768 169.7333 169.8117 -67.4152 47.9412 54.033 176.8061 -67.8375 62.9225 -177.0056 -57.1949 -59.5823 60.4896 -179.6997 -175.323 -55.2511 64.5596 1.1171 179.9569 -177.9229 0.9168 -179.539 0.231 -0.5032 179.2669 177.4692 -2.3659 -1.4335 178.7314 -179.3611 0.4727 0.868 -179.2982 -177.9216 2.2831 0.5554 -179.2399 179.7063 -0.0144 -0.5097 179.7697 0.0253 121.4564 -121.3306 179.7469 -58.822 58.391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00167 0.00214 0.00235 0.00244 0.00287 0.00364 0.00372 0.00446 0.00506 0.00593 0.00708 0.00849 0.01456 0.01647 0.01768 0.01907 0.01916 0.01951 0.01995 0.02295 0.02519 0.02569 0.02728 0.03047 0.03413 0.03482 0.03650 0.03787 0.03877 0.03920 0.03932 0.03948 0.04021 0.04171 0.04293 0.04529 0.04569 0.04600 0.04628 0.04746 0.04848 0.05449 0.05703 0.05863 0.06594 0.07092 0.07194 0.07337 0.07562 0.07572 0.09023 0.10103 0.10805 0.10905 0.10983 0.11114 0.11611 0.11915 0.11972 0.12041 0.12054 0.12187 0.12468 0.12589 0.13660 0.13943 0.13981 0.14068 0.14424 0.14712 0.15778 0.15828 0.16706 0.17236 0.17450 0.17690 0.18053 0.18381 0.18728 0.19513 0.20742 0.21140 0.21615 0.22022 0.22280 0.22772 0.23084 0.23660 0.23951 0.24942 0.26145 0.26679 0.26910 0.27315 0.27848 0.28467 0.29016 0.30278 0.31378 0.31913 0.32028 0.32113 0.32128 0.32177 0.32260 0.32380 0.32748 0.32887 0.32933 0.32997 0.33073 0.33164 0.33215 0.33360 0.33492 0.33583 0.33744 0.34051 0.34100 0.34177 0.34387 0.34454 0.35085 0.35174 0.35983 0.36600 0.37251 0.38002 0.38477 0.39634 0.41126 0.43278 0.46104 0.47511 0.47924 0.51407 0.55892 0.58070 0.58964 0.60951 0.76853 0.77674 0.86916 1.16047 Angle between quadratic step and forces= 80.86 degrees. 1 2 0.00028655 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.59052 2.63291 2.31222 2.30636 2.31119 2.31396 2.27122 2.79835 2.79792 2.92444 2.87447 2.90701 2.06038 2.90193 2.07195 2.07161 2.89897 2.07065 2.07165 2.89722 2.07283 2.07149 2.65153 2.63573 2.90300 2.06928 2.07470 2.06524 2.06674 2.06508 2.89677 2.07159 2.07145 2.65673 2.62184 2.04275 2.61658 2.61787 2.04097 2.06608 2.06678 2.06895 2.76776 2.52655 2.04726 2.81655 2.05536 2.06270 2.07009 2.07056 2.07528 2.18521 2.05509 2.04237 2.18128 2.05169 2.05022 1.92884 1.93976 1.89144 1.94644 1.87821 1.87649 2.00741 1.88529 1.89191 1.90518 1.91541 1.85218 1.98789 1.89459 1.92295 1.89280 1.91277 1.84720 1.97156 1.92517 1.89511 1.89664 1.92227 1.84922 2.12230 2.09862 2.06177 1.99194 1.89411 1.90622 1.90939 1.90328 1.85389 1.91735 1.95256 1.94348 1.87430 1.88785 1.88579 1.99349 1.90210 1.89750 1.91069 1.90119 1.85371 2.05167 2.13608 2.09533 2.10510 2.10624 2.07172 2.13114 2.03168 2.12020 2.08027 2.07365 2.12926 2.05444 2.10813 2.12061 1.95200 1.94148 1.93515 1.87418 1.87822 1.87955 2.12780 1.91546 2.23962 2.09787 2.04631 2.13900 2.18566 2.05195 2.04557 1.96016 1.92493 1.92145 1.89744 1.89833 1.85845 -2.11602 1.04193 0.10057 -3.06559 0.55507 -2.56724 -2.61937 0.54150 -3.12371 0.02177 0.01793 -3.11978 -1.15407 2.99661 0.99683 2.95830 0.82580 -1.17398 0.90002 -1.23249 3.05092 1.87356 -1.23365 -2.24264 0.93333 -0.18864 2.98733 -1.08561 0.99427 3.10654 3.03676 -1.16654 0.94572 0.98171 3.06160 -1.10932 -1.26903 2.90373 0.88844 0.85273 -1.25770 3.01020 2.87582 0.76540 -1.24989 3.14130 1.01491 -1.00432 -1.03046 3.12634 1.10710 0.97832 -1.14807 3.11589 3.11437 -1.03475 0.97919 -1.02644 1.10762 3.12156 0.99206 3.12613 -1.14312 0.05324 -3.10431 -3.12203 0.00361 3.09502 -0.02941 -0.01337 -3.13780 -1.19374 0.94905 2.96240 2.96377 -1.17662 0.83673 0.94305 3.08585 -1.18399 1.09820 -3.08933 -0.99824 -1.03991 1.05574 -3.13635 -3.05996 -0.96431 1.12678 0.01950 3.14084 -3.10534 0.01600 -3.13355 0.00403 -0.00878 3.12880 3.09742 -0.04129 -0.02502 3.11945 -3.13044 0.00825 0.01515 -3.12934 -3.10532 0.03985 0.00969 -3.12833 3.13647 -0.00025 -0.00890 3.13757 0.00044 2.11981 -2.11762 3.13717 -1.02664 1.01911 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00033 0.00030 -0.00033 -0.00028 0.00017 0.00010 0.00019 0.00012 0.00006 0.00007 0.00005 0.00006 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00029 0.00021 0.00030 0.00022 0.00028 0.00021 0.00007 0.00009 0.00007 0.00005 0.00007 0.00005 0.00007 0.00009 0.00007 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 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0.00021 0.00030 0.00022 0.00028 0.00021 0.00007 0.00009 0.00007 0.00005 0.00007 0.00005 0.00007 0.00009 0.00007 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00005 -0.00008 -0.00005 -0.00000 0.00003 0.00008 0.00006 0.00000 -0.00001 -0.00034 -0.00034 -0.00034 -0.00032 -0.00033 -0.00032 -0.00034 -0.00034 -0.00034 -0.00041 -0.00041 -0.00040 -0.00040 -0.00039 -0.00039 -0.00039 -0.00039 -0.00038 -0.00008 -0.00001 -0.00012 -0.00004 -0.00002 -0.00003 -0.00000 -0.00002 0.00009 0.00006 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00008 -0.00004 -0.00003 0.00000 0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 2.59057 2.63288 2.31219 2.30637 2.31117 2.31394 2.27122 2.79833 2.79792 2.92444 2.87445 2.90701 2.06038 2.90192 2.07195 2.07161 2.89896 2.07065 2.07166 2.89721 2.07283 2.07150 2.65151 2.63573 2.90300 2.06928 2.07470 2.06524 2.06674 2.06508 2.89677 2.07159 2.07145 2.65671 2.62184 2.04275 2.61657 2.61787 2.04097 2.06608 2.06678 2.06895 2.76778 2.52655 2.04726 2.81656 2.05536 2.06270 2.07009 2.07056 2.07522 2.18523 2.05509 2.04235 2.18129 2.05169 2.05021 1.92886 1.93977 1.89143 1.94641 1.87821 1.87649 2.00739 1.88530 1.89193 1.90518 1.91541 1.85216 1.98789 1.89460 1.92294 1.89280 1.91276 1.84720 1.97157 1.92518 1.89511 1.89662 1.92227 1.84921 2.12233 2.09861 2.06176 1.99191 1.89411 1.90623 1.90941 1.90329 1.85389 1.91735 1.95255 1.94347 1.87431 1.88785 1.88578 1.99347 1.90209 1.89753 1.91070 1.90118 1.85370 2.05168 2.13604 2.09535 2.10510 2.10623 2.07173 2.13113 2.03170 2.12019 2.08027 2.07365 2.12926 2.05444 2.10813 2.12061 1.95200 1.94149 1.93514 1.87418 1.87822 1.87955 2.12781 1.91546 2.23961 2.09788 2.04632 2.13898 2.18565 2.05196 2.04557 1.96017 1.92492 1.92148 1.89743 1.89833 1.85844 -2.11569 1.04223 0.10025 -3.06587 0.55525 -2.56714 -2.61919 0.54162 -3.12365 0.02184 0.01798 -3.11972 -1.15406 2.99661 0.99684 2.95833 0.82582 -1.17395 0.90004 -1.23247 3.05094 1.87385 -1.23344 -2.24234 0.93355 -0.18835 2.98754 -1.08554 0.99436 3.10661 3.03681 -1.16648 0.94577 0.98178 3.06168 -1.10925 -1.26905 2.90369 0.88840 0.85270 -1.25774 3.01015 2.87579 0.76534 -1.24995 3.14127 1.01489 -1.00434 -1.03047 3.12633 1.10711 0.97832 -1.14807 3.11589 3.11434 -1.03479 0.97915 -1.02648 1.10758 3.12152 0.99201 3.12607 -1.14318 0.05316 -3.10436 -3.12203 0.00364 3.09510 -0.02935 -0.01337 -3.13781 -1.19408 0.94871 2.96207 2.96345 -1.17694 0.83641 0.94272 3.08550 -1.18432 1.09779 -3.08974 -0.99864 -1.04031 1.05535 -3.13674 -3.06036 -0.96470 1.12639 0.01942 3.14083 -3.10546 0.01596 -3.13356 0.00400 -0.00879 3.12878 3.09751 -0.04124 -0.02501 3.11944 -3.13043 0.00829 0.01517 -3.12929 -3.10540 0.03980 0.00966 -3.12833 3.13653 -0.00022 -0.00887 3.13756 0.00042 2.11977 -2.11766 3.13718 -1.02665 1.01911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001786 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.358647e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3708 1.3933 1.2236 1.2205 1.223 1.2245 1.2019 1.4808 1.4806 1.5475 1.5211 1.5383 1.0903 1.5356 1.0964 1.0962 1.5341 1.0957 1.0963 1.5331 1.0969 1.0962 1.4031 1.3948 1.5362 1.095 1.0979 1.0929 1.0937 1.0928 1.5329 1.0962 1.0962 1.4059 1.3874 1.081 1.3846 1.3853 1.08 1.0933 1.0937 1.0948 1.4646 1.337 1.0834 1.4905 1.0877 1.0915 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.9047 125.2033 117.7478 117.0191 124.9781 117.5532 117.4687 110.5144 111.1398 108.3717 111.5227 107.6134 107.5148 115.0161 108.0194 108.3986 109.1586 109.745 106.1223 113.8979 108.552 110.1769 108.4494 109.5934 105.8367 112.962 110.3042 108.5818 108.6694 110.1377 105.9527 121.599 120.2419 118.1309 114.1299 108.5247 109.2183 109.4002 109.0498 106.2198 109.856 111.8734 111.3529 107.3894 108.1657 108.0477 114.2186 108.9822 108.7187 109.4747 108.9299 106.2096 117.5518 122.3882 120.0534 120.6131 120.6787 118.7011 122.1054 116.4067 121.4785 119.1906 118.8112 121.9978 117.7108 120.7872 121.5018 111.8416 111.2387 110.8757 107.3827 107.6142 107.69 121.9139 109.7479 128.3206 120.199 117.2451 122.5556 125.2289 117.568 117.2025 112.3091 110.2905 110.0911 108.7152 108.7664 106.4811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 -121.2388 59.6983 5.7624 -175.6452 31.8033 -147.0919 -150.079 31.0258 -178.9752 1.2474 1.0271 -178.7503 -66.1235 171.6928 57.1141 169.4984 47.3147 -67.2641 51.5672 -70.6165 174.8048 107.3474 -70.683 -128.494 53.4757 -10.808 171.1616 -62.201 56.9677 177.9917 173.9933 -66.8381 54.1859 56.248 175.4166 -63.5594 -72.71 166.3714 50.9039 48.8576 -72.061 172.4715 164.7726 43.854 -71.6135 179.9833 58.15 -57.5434 -59.0409 179.1258 63.4324 56.0538 -65.7795 178.5271 178.4405 -59.2866 56.1034 -58.8108 63.4621 178.8522 56.8409 179.1138 -65.4961 3.0504 -177.8639 -178.8791 0.2066 177.3317 -1.685 -0.766 -179.7827 -68.3962 54.3768 169.7333 169.8117 -67.4152 47.9412 54.033 176.8061 -67.8375 62.9225 -177.0056 -57.1949 -59.5823 60.4896 -179.6997 -175.323 -55.2511 64.5596 1.1171 179.9569 -177.9229 0.9168 -179.539 0.231 -0.5032 179.2669 177.4692 -2.3659 -1.4335 178.7314 -179.3611 0.4727 0.868 -179.2982 -177.9216 2.2831 0.5554 -179.2399 179.7063 -0.0144 -0.5097 179.7697 0.0253 121.4564 -121.3306 179.7469 -58.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2483.9909399453 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615053758 0.000000 2.738344 0.000000 4.054110 2.169894 0.000000 6.286865 6.063761 4.855741 0.000000 6.261015 6.924464 6.202847 2.170765 0.000000 2.270730 3.104349 3.555841 6.638135 6.949035 0.000000 2.928895 1.223572 1.220475 4.986998 5.976850 2.963233 0.000000 5.614136 5.906557 5.039253 1.223031 1.224494 6.177430 4.901760 0.000000 2.836148 5.288864 6.064913 6.077740 5.073567 4.324325 5.079562 5.000414 0.000000 3.788592 6.277622 6.755681 6.535086 5.347088 4.572538 5.926086 5.431724 1.547548 0.000000 3.649166 6.024906 6.383133 6.940442 6.105279 3.664121 5.669011 5.985015 2.600571 1.535635 0.000000 3.696077 6.181690 6.913689 8.225945 7.505238 3.673421 6.105944 7.305160 3.266383 2.572981 1.534070 0.000000 2.372211 4.237897 4.710673 4.730958 4.119483 3.723127 3.804966 3.763758 1.521102 2.521612 3.132732 4.029157 0.000000 4.382688 6.453435 7.024621 8.910984 8.444866 3.544797 6.386526 8.124005 4.646403 3.938769 2.557143 1.533142 5.117672 0.000000 4.030424 6.279753 7.136077 6.445801 5.128372 5.791103 6.122739 5.302744 1.538324 2.545283 3.936171 4.545121 2.529250 6.018964 0.000000 5.148732 7.116858 7.962690 10.290418 9.864052 4.407883 7.277559 9.513377 5.690235 5.148705 3.941494 2.576060 6.287716 1.536201 6.953937 0.000000 1.370843 2.868094 3.547803 4.935822 4.924206 2.699540 2.526314 4.243793 2.553264 3.520557 3.616587 4.198532 1.403131 4.983116 3.682579 6.027999 0.000000 3.638880 4.944204 4.908936 3.561431 2.725011 4.675350 4.244370 2.474030 2.529072 3.169777 3.915768 5.101868 1.394767 6.144061 3.036432 7.441263 2.399914 0.000000 2.433181 2.318866 2.307483 4.099577 4.685961 2.993634 1.480825 3.726734 3.839882 4.688871 4.668730 5.363546 2.433328 5.920197 4.838101 7.000722 1.405879 2.764853 0.000000 4.133716 4.631148 4.095670 2.315865 2.316046 4.825343 3.706136 1.480595 3.809111 4.416210 4.882999 6.070906 2.416853 6.898119 4.359952 8.219223 2.763238 1.387416 2.370701 0.000000 3.696796 3.474858 2.727156 2.717158 3.556850 4.124602 2.435948 2.467429 4.352121 5.071062 5.225180 6.206139 2.831865 6.819573 5.137103 8.044312 2.434477 2.425060 1.384633 1.385316 0.000000 6.303314 8.489196 9.387296 11.344683 10.677510 5.838570 8.651826 10.473131 6.316870 5.602209 4.585349 3.204025 7.181924 2.577155 7.382437 1.532907 7.147690 8.303753 8.239728 9.231348 9.223841 0.000000 1.393276 2.838141 3.983829 6.985584 7.143737 1.201880 3.076883 6.424362 3.839026 4.379470 3.725938 3.488710 3.444260 3.670340 5.202373 4.316684 2.380505 4.628538 3.043199 4.975053 4.347486 5.664267 0.000000 2.337813 3.552415 5.085725 8.383053 8.495728 2.402640 4.171319 7.807547 4.660880 5.223543 4.561598 3.831846 4.597688 3.856875 5.886190 3.955628 3.625714 5.891455 4.356028 6.338671 5.710261 5.252423 1.464636 0.000000 3.589525 4.384481 5.697436 9.349874 9.558049 2.890235 4.986393 8.838978 5.810022 6.145453 5.228447 4.313998 5.768279 3.856836 7.098972 3.601906 4.784895 7.019368 5.368069 7.399509 6.695157 4.972994 2.429542 1.336992 0.000000 4.847066 5.547492 7.016868 10.789422 10.965102 4.380591 6.304605 10.265776 6.941824 7.286001 6.409020 5.273386 7.066481 4.750281 8.112838 4.016987 6.129666 8.370546 6.757769 8.810343 8.110852 5.138383 3.843464 2.511572 1.490456 0.000000 2.322200 4.976851 6.086861 6.849900 6.049574 3.992944 5.007303 5.850206 1.090306 2.155756 2.769761 2.894260 2.122782 4.242913 2.136527 5.060752 2.599406 3.395112 4.000434 4.537860 4.809108 5.720223 3.268738 3.816889 4.983726 6.007511 0.000000 4.537439 7.156549 7.789055 7.508494 6.152821 5.422255 6.908280 6.364633 2.155648 1.096429 2.159969 2.731904 3.451329 4.182695 2.660494 5.196474 4.455946 4.100927 5.700282 5.411960 6.117004 5.352565 5.115025 5.735617 6.612293 7.599339 2.533016 0.000000 4.481186 6.729628 6.911696 5.955129 4.564708 5.138176 6.201721 4.818272 2.160460 1.096250 2.167345 3.494630 2.718604 4.710830 2.825139 6.034754 3.897692 2.846790 4.852013 4.048126 4.930182 6.475093 5.112715 6.116839 7.037590 8.250963 3.049856 1.752558 0.000000 4.694496 6.936192 7.061700 7.289973 6.359477 4.399609 6.476857 6.349908 3.510296 2.151639 1.095741 2.148941 3.999499 2.776456 4.695335 4.203360 4.557850 4.528090 5.471957 5.428410 5.864541 4.663289 4.654357 5.488188 6.001911 7.152235 3.807943 2.554403 2.383522 0.000000 3.140627 5.201393 5.359790 6.211593 5.680543 2.803958 4.734986 5.372147 2.793025 2.172857 1.096270 2.164050 2.757400 2.771317 4.267921 4.223096 2.950905 3.495155 3.800281 4.215172 4.366390 5.157144 3.100389 4.189988 4.860363 6.188773 2.985995 3.068193 2.582792 1.748736 0.000000 2.928497 5.493268 6.525649 8.171887 7.560189 3.349803 5.595227 7.271152 2.954343 2.817882 2.173560 1.096894 3.711342 2.151823 4.209774 2.801423 3.696133 4.967180 4.944441 5.927971 5.944918 3.577025 2.828354 2.980763 3.659917 4.593894 2.259763 3.021004 3.857937 3.064515 2.542087 0.000000 4.558585 7.153286 7.963216 8.983139 8.047300 4.757403 7.116087 7.986346 3.636319 2.786114 2.150982 1.096186 4.692898 2.170101 4.643481 2.809006 5.061081 5.716033 6.302507 6.814944 7.092238 2.870007 4.481564 4.652519 5.101424 5.860657 3.282355 2.495937 3.700314 2.483442 3.059217 1.750927 0.000000 3.923097 5.654047 6.089647 8.345386 8.132656 2.622211 5.544631 7.671342 4.723726 4.211776 2.779049 2.148568 4.866375 1.095015 6.206012 2.162518 4.487679 5.863111 5.233939 6.424388 6.165565 3.501144 2.990236 3.359555 3.302426 4.412521 4.345215 4.699674 4.907666 3.110599 2.543115 2.485225 3.061802 0.000000 5.264958 7.280248 7.602612 9.140822 8.593023 4.266517 7.075179 8.355425 5.199521 4.208097 2.766167 2.159628 5.664544 1.097885 6.535338 2.160144 5.674214 6.520315 6.534852 7.255686 7.279340 2.773908 4.587751 4.910324 4.849324 5.720643 4.979029 4.404143 4.797666 2.533556 3.055434 3.058071 2.531904 1.753857 0.000000 4.633452 7.059750 8.056663 7.514509 6.107176 6.365987 7.005808 6.354831 2.168615 2.800959 4.172868 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0.2898646 0.1342879 0.1043535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.52D-07 NBFU= 713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 735 733 734 734 735 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44170393551 -1261.44170393587 -0.000000000366 -1261.44170394 2 1.256436317603e+03 -7.911030506582e+03 2.909223050474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15489 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.09% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 3.17D+02 7.92D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.56D+02 3.72D+00. 150 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 1.02D+00 9.81D-02. 150 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 7.58D-03 9.50D-03. 150 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 3.15D-05 3.36D-04. 125 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 4.85D-08 1.25D-05. 45 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 6.51D-11 5.52D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 7.83D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 923 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.26 Bohr**3. 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0.28376 0.29073 0.29392 0.29669 0.29705 0.30393 0.30495 0.31050 0.31306 0.31756 0.31894 0.32228 0.32351 0.32688 0.32988 0.33269 0.33717 0.33914 0.34425 0.34642 0.35026 0.35518 0.36756 0.36952 0.37377 0.37528 0.37849 0.38298 0.38796 0.39139 0.39419 0.39880 0.40039 0.40758 0.41263 0.41408 0.41979 0.42232 0.42639 0.43009 0.43457 0.43703 0.43972 0.44755 0.45759 0.46032 0.46348 0.46760 0.47131 0.47502 0.48426 0.48880 0.49130 0.49769 0.50679 0.51169 0.51696 0.52267 0.52623 0.52949 0.53831 0.54117 0.54941 0.55287 0.55760 0.56606 0.57183 0.57915 0.58660 0.58903 0.59861 0.60275 0.60991 0.61294 0.62080 0.62461 0.62879 0.63173 0.63611 0.63936 0.64362 0.65144 0.65546 0.65695 0.66386 0.66976 0.67168 0.67934 0.68313 0.68416 0.68822 0.69108 0.69365 0.69570 0.70008 0.70423 0.71088 0.71319 0.71473 0.71903 0.72087 0.72203 0.72986 0.73325 0.73840 0.74653 0.74815 0.75282 0.76849 0.77528 0.77773 0.78197 0.78428 0.79349 0.79763 0.80267 0.81381 0.81990 0.82474 0.82965 0.83467 0.83912 0.84822 0.85624 0.86109 0.87856 0.88215 0.89264 0.90366 0.91486 0.92006 0.92195 0.92627 0.93933 0.94134 0.94808 0.95810 0.96508 0.97132 0.97186 0.98120 0.99152 0.99939 1.01196 1.01803 1.02422 1.02983 1.03482 1.04327 1.05321 1.05721 1.06688 1.07182 1.07591 1.08286 1.09443 1.09798 1.11038 1.11152 1.12796 1.13426 1.14872 1.16505 1.17091 1.17630 1.18043 1.18618 1.19441 1.19932 1.20951 1.21399 1.22027 1.23271 1.24419 1.24876 1.26003 1.26140 1.26870 1.27393 1.28078 1.28592 1.29053 1.30618 1.31557 1.32243 1.33211 1.34290 1.36868 1.37733 1.38205 1.39067 1.40439 1.40854 1.41612 1.42866 1.43658 1.44628 1.45829 1.46388 1.46901 1.46912 1.47706 1.49671 1.49833 1.51072 1.51535 1.52742 1.53140 1.53797 1.54259 1.54645 1.55148 1.55806 1.56381 1.56922 1.57098 1.57697 1.58290 1.58520 1.59491 1.60039 1.60797 1.61823 1.61893 1.62688 1.63242 1.63589 1.64083 1.64735 1.65388 1.66042 1.67202 1.67611 1.68536 1.69054 1.69977 1.70320 1.71116 1.71638 1.71889 1.72224 1.72879 1.73929 1.74271 1.75130 1.76009 1.76379 1.76516 1.78052 1.78278 1.78518 1.79118 1.79571 1.80211 1.81747 1.82231 1.83445 1.84052 1.84588 1.85750 1.86618 1.86935 1.87858 1.88193 1.88747 1.90232 1.90355 1.92569 1.93219 1.94595 1.95804 1.97245 1.98027 1.98434 1.99450 1.99823 2.00443 2.01430 2.02702 2.03231 2.04392 2.05130 2.05841 2.06558 2.08652 2.09412 2.10346 2.11751 2.12960 2.13275 2.14828 2.16187 2.17578 2.18353 2.19424 2.19807 2.21087 2.22161 2.24046 2.24762 2.25786 2.26217 2.27162 2.27652 2.28425 2.30116 2.30786 2.31705 2.32353 2.33399 2.34570 2.35453 2.36027 2.37428 2.38344 2.40473 2.42145 2.43063 2.43771 2.44048 2.45463 2.45605 2.46448 2.46751 2.47373 2.49948 2.51393 2.51711 2.52590 2.53204 2.53725 2.54355 2.55271 2.55988 2.56917 2.57188 2.57753 2.58404 2.59960 2.62045 2.63062 2.63172 2.63560 2.64584 2.65111 2.66330 2.67213 2.67633 2.68921 2.69031 2.69975 2.71626 2.72345 2.72820 2.73677 2.74061 2.74744 2.75613 2.76540 2.76984 2.77829 2.78857 2.79866 2.80361 2.80802 2.81341 2.82546 2.82775 2.83414 2.84169 2.84776 2.84958 2.86480 2.87089 2.87612 2.88277 2.89094 2.89997 2.90536 2.91051 2.92153 2.92671 2.93527 2.94970 2.95954 2.96636 2.97344 3.00692 3.01528 3.02968 3.03246 3.03742 3.05134 3.05755 3.07741 3.09148 3.10152 3.10681 3.12883 3.14507 3.18195 3.19134 3.20434 3.21544 3.23869 3.25600 3.26745 3.28602 3.29053 3.30937 3.33342 3.35252 3.36747 3.36826 3.38751 3.39760 3.41210 3.45739 3.46488 3.47549 3.53832 3.55295 3.56206 3.59203 3.63166 3.63809 3.68306 3.70221 3.71969 3.76202 3.76618 3.77606 3.78297 3.78707 3.79296 3.79791 3.80712 3.81343 3.81786 3.82271 3.82763 3.85611 3.85954 3.87509 3.88809 3.91662 3.93672 4.01480 4.06120 4.09839 4.11771 4.14225 4.17747 4.19836 4.22542 4.27626 4.32941 4.36107 4.38484 4.39369 4.51745 4.54531 4.68869 4.73323 4.82896 4.98487 5.00643 5.03263 5.08595 5.09848 5.11159 5.15321 5.16613 5.18091 5.22590 5.30112 5.42741 5.67763 5.73965 5.76214 5.95341 6.25028 6.25870 23.51936 23.74394 23.82442 23.86314 23.87829 23.89057 23.89891 23.91220 23.92599 23.93588 23.94692 23.96283 23.97138 23.97727 24.01085 24.05905 24.14024 24.21518 35.38750 35.41727 49.88243 49.88856 49.96244 49.98646 49.99161 50.03436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.158215 0.092403 0.043216 0.019339 0.005124 -0.062580 -0.245132 -0.227731 0.299838 -0.342913 -0.447778 -0.015635 1.036205 -0.216824 -0.617983 -0.365864 0.106312 -0.637626 0.411621 -0.398988 -0.201685 -0.539462 -0.934499 0.031576 0.160012 -0.689484 0.159941 0.140135 0.148755 0.144327 0.160807 0.109979 0.127321 0.154153 0.133566 0.148398 0.150786 0.151857 0.134777 0.143405 0.171873 0.196447 0.130095 0.137249 0.138285 0.141107 0.174434 0.148476 0.169382 0.164767 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C 0.158215 0.092403 0.043216 0.019339 0.005124 -0.062580 -0.245132 -0.227731 0.459779 -0.054023 -0.142644 0.221665 1.036205 0.070895 -0.166943 -0.087683 0.106312 -0.465753 0.411621 -0.398988 -0.005238 -0.133832 -0.934499 0.172683 0.334446 -0.206859 -0.00000 -2.55934146e+00 -1.01076482e+00 1.20434906e+00 3.27688083e+02 -2.37606245e+01 2.61495688e+02 -1.89782574e+01 -1.33595182e+01 1.91607589e+02 -3.1701 -0.0006 -0.0004 -0.0004 0.3004 3.2669 19.1491 33.4957 37.2247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1377 33.4948 37.2239 41.8674 52.2274 63.9205 65.6793 72.4540 83.6297 91.5003 107.8773 123.8976 126.7917 140.6396 156.3281 161.4785 166.7529 189.2937 194.2352 205.2624 210.8477 222.1238 249.5844 263.6844 274.1164 282.0590 308.6995 331.2259 345.6460 351.9392 376.5473 385.3406 403.9807 436.6242 464.5714 466.8099 507.4017 526.9259 537.0363 565.5744 586.7053 656.0828 687.9438 717.2360 727.7859 743.7486 747.4528 765.4296 771.6622 792.6217 812.2697 831.8610 835.8729 853.5017 864.0726 877.3923 896.4619 925.9887 935.5550 939.6663 944.6325 949.5526 971.4155 976.7093 997.3730 997.9083 1004.7900 1054.4741 1069.3828 1078.0829 1082.5049 1087.5656 1107.8905 1112.0457 1121.5925 1136.9935 1154.3216 1166.7906 1202.2656 1205.7865 1238.9886 1249.8094 1271.3612 1293.0459 1313.7471 1323.3031 1326.8395 1336.3413 1341.8843 1346.5535 1356.9450 1365.4080 1377.1028 1380.7435 1387.6480 1388.4599 1401.2485 1409.9524 1411.7561 1418.5646 1420.2839 1450.5091 1474.5433 1481.9056 1485.5168 1492.1009 1493.5136 1496.8394 1499.9229 1502.2451 1505.2807 1506.4363 1508.9476 1515.4556 1582.7258 1596.6764 1635.1407 1650.0617 1703.0913 1800.9687 2998.4738 3004.1310 3008.2823 3010.5535 3015.8822 3016.3105 3018.6878 3025.9960 3027.7246 3040.2667 3041.8948 3050.2775 3062.7668 3064.0278 3079.5624 3079.7997 3086.3852 3097.3434 3100.8620 3105.0222 3149.6562 3187.9593 3219.5061 3237.7394 4.5723 6.9775 3.9678 13.6039 4.0940 4.1252 4.8343 4.4647 4.2365 2.5273 2.1602 4.8748 3.6163 4.2997 2.8873 1.8656 9.1515 3.7577 2.2164 1.5590 2.5458 2.2861 1.2752 1.9187 2.4967 4.2465 6.2257 3.0963 3.7438 9.8210 3.9266 3.3781 4.1652 5.4801 3.7366 3.0147 4.0598 4.3559 4.5753 4.4980 4.4241 4.4961 2.8608 9.2480 5.1467 3.2068 1.5578 9.0107 1.6341 2.2123 4.2454 2.3293 4.5093 2.4076 2.2015 2.0193 2.0554 2.1215 2.5673 1.8366 3.9425 1.4767 4.3151 1.6526 1.3641 1.6624 1.5013 2.7540 1.9701 1.6019 1.7487 2.0802 1.8936 2.1773 1.9016 2.0150 3.0566 2.1340 3.3288 1.3919 2.0185 1.4988 2.1357 1.3308 1.2761 1.2593 1.6598 1.6377 1.2320 1.7436 1.1439 13.3661 1.3606 9.4536 1.3992 1.4640 1.6695 1.2603 1.4610 1.2662 1.2225 3.6162 1.0444 1.5564 1.6204 1.0864 1.0627 1.0602 1.0743 1.1022 1.0593 1.0520 1.0750 1.0906 12.5103 10.2191 7.7401 9.3961 5.5699 11.6138 1.0659 1.0603 1.0612 1.0592 1.0374 1.0591 1.0431 1.0354 1.0958 1.0991 1.0975 1.0991 1.0982 1.1016 1.0998 1.0945 1.1012 1.1025 1.0928 1.1011 1.0905 1.0912 1.0906 1.0922 0.0010 0.0046 0.0032 0.0140 0.0066 0.0099 0.0123 0.0138 0.0175 0.0125 0.0148 0.0441 0.0343 0.0501 0.0416 0.0287 0.1499 0.0793 0.0493 0.0387 0.0667 0.0665 0.0468 0.0786 0.1105 0.1990 0.3496 0.2001 0.2635 0.7167 0.3280 0.2955 0.4005 0.6155 0.4752 0.3871 0.6158 0.7126 0.7775 0.8477 0.8972 1.1403 0.7977 2.8030 1.6061 1.0451 0.5128 3.1104 0.5733 0.8189 1.6503 0.9497 1.8562 1.0333 0.9684 0.9159 0.9732 1.0718 1.3239 0.9555 2.0728 0.7845 2.3991 0.9289 0.7995 0.9754 0.8931 1.8042 1.3274 1.0969 1.2073 1.4497 1.3694 1.5864 1.4094 1.5347 2.3997 1.7117 2.8349 1.1923 1.8256 1.3794 2.0339 1.3110 1.2977 1.2993 1.7216 1.7232 1.3071 1.8627 1.2410 14.6819 1.5202 10.6187 1.5874 1.6629 1.9313 1.4762 1.7156 1.5013 1.4530 4.4827 1.3379 2.0138 2.1069 1.4250 1.3966 1.3995 1.4241 1.4656 1.4142 1.4066 1.4422 1.4757 18.4642 15.3495 12.1929 15.0729 9.5185 22.1941 5.6465 5.6376 5.6584 5.6563 5.5595 5.6775 5.6003 5.5857 5.9183 5.9854 5.9833 6.0249 6.0695 6.0932 6.1454 6.1166 6.1803 6.2315 6.1907 6.2546 6.3737 6.5342 6.6604 6.7457 0.4435 0.2159 0.6302 0.1004 0.0149 1.9056 0.4384 0.4357 0.5275 0.0661 0.1509 1.5895 1.9371 0.8301 1.8028 1.1733 1.9096 1.6217 1.1190 2.0788 0.3643 0.1626 0.0270 0.2643 0.1952 1.6320 4.0821 2.5400 0.4401 0.4558 1.2829 0.9986 2.3037 4.6441 0.5098 0.4853 1.8687 4.4283 1.5214 0.9511 1.2697 0.1127 13.8788 14.6574 11.2516 13.7834 6.9967 1.3676 7.5076 7.8966 23.1700 22.5486 12.4707 20.7495 3.9652 0.5476 1.3815 0.5250 1.2988 14.9788 11.2439 7.5112 318.9538 1.7276 25.4830 13.6780 2.3910 1.6477 3.2190 1.6549 3.2871 0.6882 27.3431 463.9276 38.4332 4.8421 274.1231 7.1104 11.5851 0.5843 68.6367 3.6631 53.6289 8.8528 4.0939 12.6885 79.2012 4.3977 4.2009 22.5995 3.3893 425.3258 4.2513 168.0497 5.3319 2.9098 3.9625 8.0966 0.5124 7.4255 4.2135 6.4970 7.9625 87.8376 0.1036 3.9561 2.7780 2.1911 4.2920 7.9919 2.9434 9.9938 3.3379 14.9959 172.1848 250.5963 84.6200 78.8495 174.3747 142.2756 5.3781 7.7499 46.4558 6.6221 12.4789 29.3364 28.8953 27.3097 3.3709 19.7779 38.7617 7.2459 10.4711 104.6180 44.4838 3.7693 49.8848 29.6820 31.8625 11.6416 2.2918 1.8861 3.9843 24.5922 -0.01 -0.04 -0.06 -0.03 -0.03 0.01 0.03 0.02 0.06 0.06 0.06 0.11 0.06 0.04 0.05 0.04 -0.01 -0.07 0.00 -0.01 0.03 0.06 0.04 0.07 0.01 -0.04 -0.08 -0.01 0.02 -0.12 -0.07 0.06 -0.05 -0.05 0.01 0.03 0.01 -0.02 -0.04 -0.12 0.02 0.10 0.01 -0.10 -0.12 -0.10 -0.01 0.19 0.00 -0.02 -0.03 0.03 -0.00 -0.01 0.01 -0.00 0.01 0.04 0.02 0.03 0.03 0.02 0.04 -0.06 -0.03 0.23 0.01 -0.02 -0.07 0.00 -0.01 -0.10 0.03 0.02 -0.11 0.02 0.03 -0.13 0.02 -0.05 -0.05 0.02 -0.02 -0.14 -0.02 0.06 -0.17 -0.09 0.10 -0.08 -0.10 0.08 -0.02 -0.02 -0.01 0.05 -0.01 -0.01 0.03 -0.16 0.03 0.09 -0.17 0.04 0.09 0.01 -0.10 -0.14 -0.01 -0.11 -0.16 0.05 -0.14 -0.11 -0.05 -0.02 0.20 -0.16 -0.01 0.23 0.04 0.00 -0.02 0.03 0.03 0.08 -0.00 -0.03 0.20 -0.05 -0.05 0.29 -0.11 -0.02 0.23 -0.02 -0.03 -0.10 0.05 0.03 -0.11 -0.01 0.02 -0.14 0.05 0.04 -0.12 0.02 0.06 -0.16 -0.01 -0.05 -0.03 -0.05 -0.02 -0.14 -0.14 -0.10 -0.21 0.04 0.04 0.08 0.13 0.07 0.26 -0.09 -0.02 0.01 -0.08 -0.06 -0.14 0.07 0.04 0.13 0.01 -0.05 -0.05 0.01 -0.01 -0.08 0.02 0.01 -0.07 0.02 0.01 -0.06 0.01 -0.03 -0.02 0.02 0.02 -0.06 0.00 -0.09 -0.07 0.03 0.07 -0.04 -0.02 -0.04 -0.05 0.03 -0.01 0.03 -0.04 -0.04 -0.08 0.03 0.00 0.04 -0.02 -0.02 -0.03 0.01 0.11 0.04 -0.04 -0.02 0.02 0.01 0.01 0.09 -0.01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction meptyl-dinocap CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2483.9909399453 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615053758 0.000000 2.738344 0.000000 4.054110 2.169894 0.000000 6.286865 6.063761 4.855741 0.000000 6.261015 6.924464 6.202847 2.170765 0.000000 2.270730 3.104349 3.555841 6.638135 6.949035 0.000000 2.928895 1.223572 1.220475 4.986998 5.976850 2.963233 0.000000 5.614136 5.906557 5.039253 1.223031 1.224494 6.177430 4.901760 0.000000 2.836148 5.288864 6.064913 6.077740 5.073567 4.324325 5.079562 5.000414 0.000000 3.788592 6.277622 6.755681 6.535086 5.347088 4.572538 5.926086 5.431724 1.547548 0.000000 3.649166 6.024906 6.383133 6.940442 6.105279 3.664121 5.669011 5.985015 2.600571 1.535635 0.000000 3.696077 6.181690 6.913689 8.225945 7.505238 3.673421 6.105944 7.305160 3.266383 2.572981 1.534070 0.000000 2.372211 4.237897 4.710673 4.730958 4.119483 3.723127 3.804966 3.763758 1.521102 2.521612 3.132732 4.029157 0.000000 4.382688 6.453435 7.024621 8.910984 8.444866 3.544797 6.386526 8.124005 4.646403 3.938769 2.557143 1.533142 5.117672 0.000000 4.030424 6.279753 7.136077 6.445801 5.128372 5.791103 6.122739 5.302744 1.538324 2.545283 3.936171 4.545121 2.529250 6.018964 0.000000 5.148732 7.116858 7.962690 10.290418 9.864052 4.407883 7.277559 9.513377 5.690235 5.148705 3.941494 2.576060 6.287716 1.536201 6.953937 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4.873674 5.700625 7.410677 11.026429 11.110273 4.908530 6.572415 10.451000 6.861198 7.353855 6.672945 5.498304 7.100257 5.242033 7.875211 4.482936 6.225296 8.451357 6.957545 8.974371 8.332874 5.422886 4.135287 2.677307 2.155932 1.091534 5.848283 7.579512 8.367111 7.499326 6.549011 4.675557 5.974259 5.039468 6.272163 7.889724 8.886929 7.845303 3.448661 4.613676 9.225668 8.994275 5.613128 5.307650 6.422667 2.512888 3.111093 0.000000 5.517790 5.716207 7.113038 11.225649 11.586599 4.866124 6.526902 10.804431 7.829843 8.219497 7.306050 6.251115 7.806510 5.627383 9.018307 4.922084 6.748030 9.062681 7.193078 9.368686 8.539638 6.074393 4.454645 3.224514 2.133973 1.095445 6.925002 8.599973 9.145479 8.031924 6.978656 5.597603 6.894863 5.163549 6.544592 9.171939 9.956880 9.020239 4.113389 4.667036 9.931490 9.037422 6.535739 5.945202 6.923024 3.557976 2.562733 1.777294 0.000000 5.497846 6.463121 7.795398 11.403284 11.464304 4.861933 7.115828 10.829747 7.298560 7.435131 6.447182 5.175226 7.565177 4.455702 8.493927 3.437118 6.751240 8.870422 7.460514 9.390057 8.777372 4.414595 4.448988 3.221770 2.131662 1.095696 6.379178 7.651348 8.413379 7.069136 6.343951 4.657483 5.642284 4.277917 5.331284 8.488653 9.426600 8.672300 2.638775 3.224561 9.611016 9.421047 4.920786 4.202345 5.290792 3.559584 2.557330 1.778066 1.755443 0.000000 C18H24N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3416,.7657,1.0769;.673,3.2954,.813;1.9024,3.4523,-.9682;5.5147,.212,-1.1416;5.1125,-1.8393,-.5562;-1.0119,1.415,-.9932;1.4133,2.8269,-.0413;4.7972,-.6622,-.6758;.3964,-1.9628,1.3105;-.0758,-2.9049,.1773;-.9704,-2.2472,-.8836;-2.3904,-1.9367,-.3931;1.3259,-.8916,.7606;-3.2644,-1.2806,-1.4684;1.0599,-2.7549,2.4502;-4.7043,-.9922,-1.0174;.9137,.4432,.6302;2.6098,-1.2282,.3319;1.7842,1.3981,.0762;3.4442,-.268,-.2218;3.0489,1.0516,-.3684;-5.5547,-2.2469,-.7885;-1.2561,1.3125,.1791;-2.4871,1.6743,.8854;-3.5247,2.1813,.2117;-4.8282,2.5809,.8138;-.4773,-1.4599,1.7258;-.6163,-3.7418,.6351;.8089,-3.3398,-.3023;-1.0406,-2.9197,-1.7459;-.5015,-1.3295,-1.2573;-2.3549,-1.2761,.4818;-2.8525,-2.8689,-.0482;-2.7874,-.3461,-1.7819;-3.2894,-1.9252,-2.3567;.3358,-3.4419,2.8953;1.9023,-3.354,2.0933;1.4263,-2.0899,3.2362;-4.6774,-.3962,-.0978;-5.1911,-.3658,-1.7739;2.9684,-2.245,.4099;3.7009,1.7903,-.8108;-5.155,-2.8676,.0179;-6.5825,-1.9855,-.521;-5.5928,-2.8628,-1.6929;-2.509,1.5158,1.9569;-3.4131,2.3097,-.8626;-4.8548,2.4147,1.8923;-5.0294,3.6394,.6163;-5.6455,2.0174,.3502; 0.2898646 0.1342879 0.1043535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.52D-07 NBFU= 713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44170393563 -1261.44170393556 0.000000000075 -1261.44170394 2 1.256436317641e+03 -7.911030505039e+03 2.909223048893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1461.200S Tue Oct 8 15:31:33 2024 -19.20806 -19.17884 -19.17737 -19.17702 -19.17683 -19.14211 -14.57453 -14.57251 -10.33557 -10.29691 -10.27216 -10.26541 -10.23527 -10.23197 -10.22971 -10.22294 -10.20630 -10.20564 -10.19738 -10.18580 -10.18250 -10.17504 -10.17292 -10.17286 -10.16792 -10.16488 -1.25812 -1.25566 -1.14949 -1.08420 -1.08238 -1.06493 -0.93234 -0.85959 -0.85486 -0.83920 -0.81805 -0.79659 -0.76800 -0.76186 -0.73978 -0.72686 -0.71628 -0.67649 -0.66462 -0.65708 -0.61552 -0.60974 -0.59285 -0.58733 -0.58087 -0.57294 -0.56902 -0.55976 -0.55571 -0.54872 -0.54682 -0.53235 -0.52204 -0.51888 -0.49566 -0.48987 -0.47632 -0.46790 -0.46177 -0.45912 -0.45588 -0.45115 -0.44712 -0.44470 -0.43520 -0.42329 -0.42072 -0.41409 -0.40601 -0.40174 -0.39321 -0.38310 -0.38240 -0.37153 -0.36794 -0.36003 -0.35277 -0.34337 -0.33719 -0.33655 -0.33587 -0.33304 -0.33206 -0.32951 -0.32376 -0.32072 -0.31803 -0.31728 -0.30171 -0.29916 -0.29093 -0.11974 -0.10964 -0.07729 -0.04779 -0.02366 -0.01155 -0.00600 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0.37528 0.37849 0.38298 0.38796 0.39139 0.39419 0.39880 0.40039 0.40758 0.41263 0.41408 0.41979 0.42232 0.42639 0.43009 0.43457 0.43703 0.43972 0.44755 0.45759 0.46032 0.46348 0.46760 0.47131 0.47502 0.48426 0.48880 0.49130 0.49769 0.50679 0.51169 0.51696 0.52267 0.52623 0.52949 0.53831 0.54117 0.54941 0.55287 0.55760 0.56606 0.57183 0.57915 0.58660 0.58903 0.59861 0.60275 0.60991 0.61294 0.62080 0.62461 0.62879 0.63173 0.63611 0.63936 0.64362 0.65144 0.65546 0.65695 0.66386 0.66976 0.67168 0.67934 0.68313 0.68416 0.68822 0.69108 0.69365 0.69570 0.70008 0.70423 0.71088 0.71319 0.71473 0.71903 0.72087 0.72203 0.72986 0.73325 0.73840 0.74653 0.74815 0.75282 0.76849 0.77528 0.77773 0.78197 0.78428 0.79349 0.79763 0.80267 0.81381 0.81990 0.82474 0.82965 0.83467 0.83912 0.84822 0.85624 0.86109 0.87856 0.88215 0.89264 0.90366 0.91486 0.92006 0.92195 0.92627 0.93933 0.94134 0.94808 0.95810 0.96508 0.97132 0.97186 0.98120 0.99152 0.99939 1.01196 1.01803 1.02422 1.02983 1.03482 1.04327 1.05321 1.05721 1.06688 1.07182 1.07591 1.08286 1.09443 1.09798 1.11038 1.11152 1.12796 1.13426 1.14872 1.16505 1.17091 1.17630 1.18043 1.18618 1.19441 1.19932 1.20951 1.21399 1.22027 1.23271 1.24419 1.24876 1.26003 1.26140 1.26870 1.27393 1.28078 1.28592 1.29053 1.30618 1.31557 1.32243 1.33211 1.34290 1.36868 1.37733 1.38205 1.39067 1.40439 1.40854 1.41612 1.42866 1.43658 1.44628 1.45829 1.46388 1.46901 1.46912 1.47706 1.49671 1.49833 1.51072 1.51535 1.52742 1.53140 1.53797 1.54259 1.54645 1.55148 1.55806 1.56381 1.56922 1.57098 1.57697 1.58290 1.58520 1.59491 1.60039 1.60797 1.61823 1.61893 1.62688 1.63242 1.63589 1.64083 1.64735 1.65388 1.66042 1.67202 1.67611 1.68536 1.69054 1.69977 1.70320 1.71116 1.71638 1.71889 1.72224 1.72879 1.73929 1.74271 1.75130 1.76009 1.76379 1.76516 1.78052 1.78278 1.78518 1.79118 1.79571 1.80211 1.81747 1.82231 1.83445 1.84052 1.84588 1.85750 1.86618 1.86935 1.87858 1.88193 1.88747 1.90232 1.90355 1.92569 1.93219 1.94595 1.95804 1.97245 1.98027 1.98434 1.99450 1.99823 2.00443 2.01430 2.02702 2.03231 2.04392 2.05130 2.05841 2.06558 2.08652 2.09412 2.10346 2.11751 2.12960 2.13275 2.14828 2.16187 2.17578 2.18353 2.19424 2.19807 2.21087 2.22161 2.24046 2.24762 2.25786 2.26217 2.27162 2.27652 2.28425 2.30116 2.30786 2.31705 2.32353 2.33399 2.34570 2.35453 2.36027 2.37428 2.38344 2.40473 2.42145 2.43063 2.43771 2.44048 2.45463 2.45605 2.46448 2.46751 2.47373 2.49948 2.51393 2.51711 2.52590 2.53204 2.53725 2.54355 2.55271 2.55988 2.56917 2.57188 2.57753 2.58404 2.59960 2.62045 2.63062 2.63172 2.63560 2.64584 2.65111 2.66330 2.67213 2.67633 2.68921 2.69031 2.69975 2.71626 2.72345 2.72820 2.73677 2.74061 2.74744 2.75613 2.76540 2.76984 2.77829 2.78857 2.79866 2.80361 2.80802 2.81341 2.82546 2.82775 2.83414 2.84169 2.84776 2.84958 2.86480 2.87089 2.87612 2.88277 2.89094 2.89997 2.90536 2.91051 2.92153 2.92671 2.93527 2.94970 2.95954 2.96636 2.97344 3.00692 3.01528 3.02968 3.03246 3.03742 3.05134 3.05755 3.07741 3.09148 3.10152 3.10681 3.12883 3.14507 3.18195 3.19134 3.20434 3.21544 3.23869 3.25600 3.26745 3.28602 3.29053 3.30937 3.33342 3.35252 3.36747 3.36826 3.38751 3.39760 3.41210 3.45739 3.46488 3.47549 3.53832 3.55295 3.56206 3.59203 3.63166 3.63809 3.68306 3.70221 3.71969 3.76202 3.76618 3.77606 3.78297 3.78707 3.79296 3.79791 3.80712 3.81343 3.81786 3.82271 3.82763 3.85611 3.85954 3.87509 3.88809 3.91662 3.93672 4.01480 4.06120 4.09839 4.11771 4.14225 4.17747 4.19836 4.22542 4.27626 4.32941 4.36107 4.38484 4.39369 4.51745 4.54531 4.68869 4.73323 4.82896 4.98487 5.00643 5.03263 5.08595 5.09848 5.11159 5.15321 5.16613 5.18091 5.22590 5.30112 5.42741 5.67763 5.73965 5.76214 5.95341 6.25028 6.25870 23.51936 23.74394 23.82442 23.86314 23.87829 23.89057 23.89891 23.91220 23.92599 23.93588 23.94692 23.96283 23.97138 23.97727 24.01085 24.05905 24.14024 24.21518 35.38750 35.41727 49.88243 49.88856 49.96244 49.98646 49.99161 50.03436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.158215 0.092403 0.043216 0.019339 0.005124 -0.062580 -0.245132 -0.227731 0.299838 -0.342913 -0.447778 -0.015635 1.036205 -0.216824 -0.617983 -0.365864 0.106312 -0.637626 0.411621 -0.398988 -0.201685 -0.539462 -0.934499 0.031576 0.160012 -0.689484 0.159941 0.140135 0.148755 0.144327 0.160807 0.109979 0.127321 0.154153 0.133566 0.148398 0.150786 0.151857 0.134777 0.143405 0.171873 0.196447 0.130095 0.137249 0.138285 0.141107 0.174434 0.148476 0.169382 0.164767 -0.00000 -6.5052 -2.5691 3.0612 7.6347 -167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125 -3.6114 -1.8158 5.4272 -6.0862 5.6575 0.9125 -213.0527 -26.6419 0.1476 -33.0096 89.7975 48.2427 1.3275 -1.8630 8.5044 -5.4570 -10031.1528 -4028.4418 -1076.5915 -29.6015 197.1048 -120.4929 -1.3586 -50.2603 7.5143 -2145.9738 -1712.6917 -830.2097 8.7048 11.6528 -18.4100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction meptyl-dinocap CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4417039 RMSD=1.333e-09 Dipole=-2.4878406,-1.2492378,1.1280008 Quadrupole=-2.0853742,-2.0677018,4.153076,-4.7962378,3.8686296,0.6143601 PG=C01 [X(C18H24N2O6)] 0 -0.499827073 0.6117122773 1.122694861 0 0.3381313071 3.2160028778 1.0042752121 0 1.5606146112 3.5545022646 -0.7562344675 0 5.3893898132 0.5854198716 -1.0775563588 0 5.1280310036 -1.5176483801 -0.6074339562 0 -1.2053405446 1.3254804817 -0.9142143693 0 1.1123633387 2.8470985859 0.1315768325 0 4.7324180648 -0.3602752088 -0.6654243062 0 0.4245990836 -2.0680120475 1.2135295205 0 0.0232746049 -2.977116593 0.0272018425 0 -0.9105853276 -2.3256821305 -1.003193475 0 -2.350602499 -2.1410790391 -0.5075684623 0 1.2797898841 -0.9068222147 0.729753189 0 -3.263760387 -1.4890068535 -1.552301753 0 1.1368877056 -2.8735748843 2.3135991269 0 -4.7219728486 -1.3257738103 -1.0974562454 0 0.7765160741 0.4015282894 0.6688443724 0 2.5855530467 -1.1301160978 0.2932927462 0 1.5809507561 1.4430140818 0.1741853519 0 3.3535789362 -0.0857723242 -0.2010820949 0 2.8683733684 1.2094623765 -0.2788115029 0 -5.4842909765 -2.6467516486 -0.9435339591 0 -1.4464436511 1.1424140282 0.2489153064 0 -2.7023497947 1.3792868292 0.9642817351 0 -3.769943459 1.8496274674 0.3111585202 0 -5.1003889158 2.1247964916 0.9240654988 0 -0.4835208907 -1.6500635288 1.6487359769 0 -0.4597164659 -3.873093357 0.4347574843 0 0.9378366549 -3.3230601462 -0.468442272 0 -0.9307036261 -2.9531768851 -1.9012437446 0 -0.505028562 -1.3586764057 -1.322929613 0 -2.3644332943 -1.5284269603 0.4021800982 0 -2.7483837234 -3.1204460252 -0.2173366451 0 -2.8514677907 -0.5081111184 -1.810984062 0 -3.2405444754 -2.0843078712 -2.474488696 0 0.4604190368 -3.6322071883 2.7151620197 0 2.0202327844 -3.3927922084 1.9312027775 0 1.4532444331 -2.2288634808 3.13728962 0 -4.7399999007 -0.7804690283 -0.1466353892 0 -5.2480220607 -0.6940252357 -1.8225407199 0 3.013497709 -2.122450366 0.3187427316 0 3.4693868921 2.014397305 -0.6754699765 0 -5.0457149791 -3.2816138379 -0.1689650864 0 -6.5287117304 -2.4719235777 -0.6700734632 0 -5.4760349297 -3.2133970412 -1.8802960288 0 -2.7174380611 1.1613379015 2.0253866868 0 -3.6633000915 2.0439171581 -0.7536727103 0 -5.1195432415 1.8984685701 1.9917052029 0 -5.3736401165 3.1761504391 0.7826822292 0 -5.8748371679 1.5324113967 0.4242070192 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4998,.6117,1.1227;.3381,3.216,1.0043;1.5606,3.5545,-.7562;5.3894,.5854,-1.0776;5.128,-1.5176,-.6074;-1.2053,1.3255,-.9142;1.1124,2.8471,.1316;4.7324,-.3603,-.6654;.4246,-2.068,1.2135;.0233,-2.9771,.0272;-.9106,-2.3257,-1.0032;-2.3506,-2.1411,-.5076;1.2798,-.9068,.7298;-3.2638,-1.489,-1.5523;1.1369,-2.8736,2.3136;-4.722,-1.3258,-1.0975;.7765,.4015,.6688;2.5856,-1.1301,.2933;1.581,1.443,.1742;3.3536,-.0858,-.2011;2.8684,1.2095,-.2788;-5.4843,-2.6468,-.9435;-1.4464,1.1424,.2489;-2.7024,1.3793,.9643;-3.7699,1.8496,.3112;-5.1004,2.1248,.9241;-.4835,-1.6501,1.6487;-.4597,-3.8731,.4348;.9378,-3.3231,-.4684;-.9307,-2.9532,-1.9012;-.505,-1.3587,-1.3229;-2.3644,-1.5284,.4022;-2.7484,-3.1204,-.2173;-2.8515,-.5081,-1.811;-3.2405,-2.0843,-2.4745;.4604,-3.6322,2.7152;2.0202,-3.3928,1.9312;1.4532,-2.2289,3.1373;-4.74,-.7805,-.1466;-5.248,-.694,-1.8225;3.0135,-2.1225,.3187;3.4694,2.0144,-.6755;-5.0457,-3.2816,-.169;-6.5287,-2.4719,-.6701;-5.476,-3.2134,-1.8803;-2.7174,1.1613,2.0254;-3.6633,2.0439,-.7537;-5.1195,1.8985,1.9917;-5.3736,3.1761,.7827;-5.8748,1.5324,.4242; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum meptyl-dinocap CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2483.9909399453 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615053758 0.000000 2.738344 0.000000 4.054110 2.169894 0.000000 6.286865 6.063761 4.855741 0.000000 6.261015 6.924464 6.202847 2.170765 0.000000 2.270730 3.104349 3.555841 6.638135 6.949035 0.000000 2.928895 1.223572 1.220475 4.986998 5.976850 2.963233 0.000000 5.614136 5.906557 5.039253 1.223031 1.224494 6.177430 4.901760 0.000000 2.836148 5.288864 6.064913 6.077740 5.073567 4.324325 5.079562 5.000414 0.000000 3.788592 6.277622 6.755681 6.535086 5.347088 4.572538 5.926086 5.431724 1.547548 0.000000 3.649166 6.024906 6.383133 6.940442 6.105279 3.664121 5.669011 5.985015 2.600571 1.535635 0.000000 3.696077 6.181690 6.913689 8.225945 7.505238 3.673421 6.105944 7.305160 3.266383 2.572981 1.534070 0.000000 2.372211 4.237897 4.710673 4.730958 4.119483 3.723127 3.804966 3.763758 1.521102 2.521612 3.132732 4.029157 0.000000 4.382688 6.453435 7.024621 8.910984 8.444866 3.544797 6.386526 8.124005 4.646403 3.938769 2.557143 1.533142 5.117672 0.000000 4.030424 6.279753 7.136077 6.445801 5.128372 5.791103 6.122739 5.302744 1.538324 2.545283 3.936171 4.545121 2.529250 6.018964 0.000000 5.148732 7.116858 7.962690 10.290418 9.864052 4.407883 7.277559 9.513377 5.690235 5.148705 3.941494 2.576060 6.287716 1.536201 6.953937 0.000000 1.370843 2.868094 3.547803 4.935822 4.924206 2.699540 2.526314 4.243793 2.553264 3.520557 3.616587 4.198532 1.403131 4.983116 3.682579 6.027999 0.000000 3.638880 4.944204 4.908936 3.561431 2.725011 4.675350 4.244370 2.474030 2.529072 3.169777 3.915768 5.101868 1.394767 6.144061 3.036432 7.441263 2.399914 0.000000 2.433181 2.318866 2.307483 4.099577 4.685961 2.993634 1.480825 3.726734 3.839882 4.688871 4.668730 5.363546 2.433328 5.920197 4.838101 7.000722 1.405879 2.764853 0.000000 4.133716 4.631148 4.095670 2.315865 2.316046 4.825343 3.706136 1.480595 3.809111 4.416210 4.882999 6.070906 2.416853 6.898119 4.359952 8.219223 2.763238 1.387416 2.370701 0.000000 3.696796 3.474858 2.727156 2.717158 3.556850 4.124602 2.435948 2.467429 4.352121 5.071062 5.225180 6.206139 2.831865 6.819573 5.137103 8.044312 2.434477 2.425060 1.384633 1.385316 0.000000 6.303314 8.489196 9.387296 11.344683 10.677510 5.838570 8.651826 10.473131 6.316870 5.602209 4.585349 3.204025 7.181924 2.577155 7.382437 1.532907 7.147690 8.303753 8.239728 9.231348 9.223841 0.000000 1.393276 2.838141 3.983829 6.985584 7.143737 1.201880 3.076883 6.424362 3.839026 4.379470 3.725938 3.488710 3.444260 3.670340 5.202373 4.316684 2.380505 4.628538 3.043199 4.975053 4.347486 5.664267 0.000000 2.337813 3.552415 5.085725 8.383053 8.495728 2.402640 4.171319 7.807547 4.660880 5.223543 4.561598 3.831846 4.597688 3.856875 5.886190 3.955628 3.625714 5.891455 4.356028 6.338671 5.710261 5.252423 1.464636 0.000000 3.589525 4.384481 5.697436 9.349874 9.558049 2.890235 4.986393 8.838978 5.810022 6.145453 5.228447 4.313998 5.768279 3.856836 7.098972 3.601906 4.784895 7.019368 5.368069 7.399509 6.695157 4.972994 2.429542 1.336992 0.000000 4.847066 5.547492 7.016868 10.789422 10.965102 4.380591 6.304605 10.265776 6.941824 7.286001 6.409020 5.273386 7.066481 4.750281 8.112838 4.016987 6.129666 8.370546 6.757769 8.810343 8.110852 5.138383 3.843464 2.511572 1.490456 0.000000 2.322200 4.976851 6.086861 6.849900 6.049574 3.992944 5.007303 5.850206 1.090306 2.155756 2.769761 2.894260 2.122782 4.242913 2.136527 5.060752 2.599406 3.395112 4.000434 4.537860 4.809108 5.720223 3.268738 3.816889 4.983726 6.007511 0.000000 4.537439 7.156549 7.789055 7.508494 6.152821 5.422255 6.908280 6.364633 2.155648 1.096429 2.159969 2.731904 3.451329 4.182695 2.660494 5.196474 4.455946 4.100927 5.700282 5.411960 6.117004 5.352565 5.115025 5.735617 6.612293 7.599339 2.533016 0.000000 4.481186 6.729628 6.911696 5.955129 4.564708 5.138176 6.201721 4.818272 2.160460 1.096250 2.167345 3.494630 2.718604 4.710830 2.825139 6.034754 3.897692 2.846790 4.852013 4.048126 4.930182 6.475093 5.112715 6.116839 7.037590 8.250963 3.049856 1.752558 0.000000 4.694496 6.936192 7.061700 7.289973 6.359477 4.399609 6.476857 6.349908 3.510296 2.151639 1.095741 2.148941 3.999499 2.776456 4.695335 4.203360 4.557850 4.528090 5.471957 5.428410 5.864541 4.663289 4.654357 5.488188 6.001911 7.152235 3.807943 2.554403 2.383522 0.000000 3.140627 5.201393 5.359790 6.211593 5.680543 2.803958 4.734986 5.372147 2.793025 2.172857 1.096270 2.164050 2.757400 2.771317 4.267921 4.223096 2.950905 3.495155 3.800281 4.215172 4.366390 5.157144 3.100389 4.189988 4.860363 6.188773 2.985995 3.068193 2.582792 1.748736 0.000000 2.928497 5.493268 6.525649 8.171887 7.560189 3.349803 5.595227 7.271152 2.954343 2.817882 2.173560 1.096894 3.711342 2.151823 4.209774 2.801423 3.696133 4.967180 4.944441 5.927971 5.944918 3.577025 2.828354 2.980763 3.659917 4.593894 2.259763 3.021004 3.857937 3.064515 2.542087 0.000000 4.558585 7.153286 7.963216 8.983139 8.047300 4.757403 7.116087 7.986346 3.636319 2.786114 2.150982 1.096186 4.692898 2.170101 4.643481 2.809006 5.061081 5.716033 6.302507 6.814944 7.092238 2.870007 4.481564 4.652519 5.101424 5.860657 3.282355 2.495937 3.700314 2.483442 3.059217 1.750927 0.000000 3.923097 5.654047 6.089647 8.345386 8.132656 2.622211 5.544631 7.671342 4.723726 4.211776 2.779049 2.148568 4.866375 1.095015 6.206012 2.162518 4.487679 5.863111 5.233939 6.424388 6.165565 3.501144 2.990236 3.359555 3.302426 4.412521 4.345215 4.699674 4.907666 3.110599 2.543115 2.485225 3.061802 0.000000 5.264958 7.280248 7.602612 9.140822 8.593023 4.266517 7.075179 8.355425 5.199521 4.208097 2.766167 2.159628 5.664544 1.097885 6.535338 2.160144 5.674214 6.520315 6.534852 7.255686 7.279340 2.773908 4.587751 4.910324 4.849324 5.720643 4.979029 4.404143 4.797666 2.533556 3.055434 3.058071 2.531904 1.753857 0.000000 4.633452 7.059750 8.056663 7.514509 6.107176 6.365987 7.005808 6.354831 2.168615 2.800959 4.172868 4.528940 3.470006 6.055912 1.092879 6.834682 4.534132 4.079474 5.785328 5.426975 6.180929 7.049593 5.702237 6.179301 7.329782 8.202055 2.440734 2.470814 3.234012 4.869035 4.733626 4.213736 4.376970 6.419857 6.559390 0.000000 4.800046 6.882211 7.463141 6.019138 4.429362 6.384577 6.557371 4.826446 2.194572 2.790313 4.282418 5.159321 2.858633 6.609068 1.093669 7.674808 4.187750 2.849919 5.163826 4.154616 5.175351 8.070847 5.951137 6.783101 7.977070 9.064291 3.063605 2.936015 2.633390 4.856844 4.593904 5.003905 5.237375 6.786664 6.985558 1.762081 0.000000 3.992737 5.953133 6.972688 6.417037 5.294605 6.009669 5.908968 5.357727 2.187427 3.503904 4.768717 5.268961 2.752110 6.692517 1.092795 7.542012 3.670169 3.252336 4.720062 4.398731 5.049200 8.059600 5.302491 5.916897 7.204360 8.173300 2.510351 3.696835 3.803185 5.620912 4.948294 4.748273 5.449965 6.780630 7.317418 1.770104 1.769421 0.000000 4.639874 6.563825 7.672114 10.263372 9.906251 4.185453 6.891067 9.495915 5.493714 5.248263 4.217320 2.773221 6.084562 2.158056 6.706091 1.096240 5.700357 7.347075 6.708295 8.123521 7.865408 2.161487 3.834247 3.170284 2.840421 3.117186 4.700762 5.312548 6.229459 4.723351 4.433168 2.550286 3.073601 2.531954 3.060599 6.585336 7.539389 7.158092 0.000000 5.738007 7.381349 8.095958 10.739949 10.479376 4.609418 7.537416 10.052835 6.579072 6.034950 4.706059 3.495448 7.012262 2.154604 7.913606 1.096167 6.610771 8.125997 7.428911 8.774203 8.478339 2.154441 4.702705 4.306443 3.634220 3.938451 5.971955 6.174928 6.856402 4.873315 4.815326 3.736401 3.835673 2.403782 2.527427 7.861931 8.614027 8.477182 1.753345 0.000000 4.523874 6.010543 5.957704 3.863557 2.386386 5.586323 5.324074 2.651138 2.739709 3.123601 4.145750 5.427403 2.156948 6.580732 2.839948 7.904291 3.390741 1.080977 3.845208 2.129303 3.388182 8.607011 5.527684 6.734226 7.860823 9.178272 3.771097 3.891199 2.523785 4.601649 3.957078 5.411282 5.872193 6.445126 6.849572 3.813188 2.280432 3.223340 7.882526 8.653219 0.000000 4.577727 3.751021 2.453947 2.426945 3.902701 4.731245 2.626838 2.689687 5.431861 6.106116 6.174775 7.153213 3.911842 7.640546 6.186062 8.856251 3.414686 3.406997 2.148158 2.156193 1.080035 10.097847 5.077424 6.417358 7.308111 8.718472 5.869897 7.164705 5.911012 6.748341 5.252886 6.909876 8.076953 6.899684 8.065918 7.241161 6.175151 6.050391 8.688209 9.200247 4.278996 0.000000 6.123028 8.519467 9.524755 11.165612 10.334841 6.043938 8.693295 10.217269 5.771348 5.081915 4.325395 2.946032 6.816109 2.881392 6.674893 2.189113 6.940161 7.942221 8.145708 8.986800 9.100254 1.093323 5.718514 5.338502 5.309214 5.516065 5.174902 4.663230 5.991185 4.476827 5.064302 3.254096 2.303486 3.899136 3.163482 6.225642 7.372292 7.367230 2.519858 3.077475 8.156741 10.040480 0.000000 7.005018 9.072457 10.087737 12.310749 11.695906 6.543559 9.344553 11.457405 7.215236 6.608323 5.629893 4.194337 8.085898 3.521982 8.235596 2.181885 7.963403 9.262740 9.044674 10.177099 10.100044 1.093691 6.303763 5.669566 5.220098 5.070623 6.526612 6.325870 7.517608 5.751963 6.160381 4.402400 3.862180 4.322078 3.770703 7.852008 8.983267 8.846848 2.516842 2.475736 9.599669 10.958516 1.762381 0.000000 6.957878 9.135779 9.827635 11.538321 10.813970 6.306628 9.175197 10.669055 6.760262 5.825528 4.732935 3.578069 7.600909 2.824050 7.838047 2.178203 7.658994 8.605449 8.700811 9.516505 9.578914 1.094842 6.304303 6.072701 5.774724 6.041677 6.310569 5.564002 6.568341 4.552822 5.334937 4.210806 3.195959 3.769845 2.573971 7.518984 8.411524 8.611642 3.076762 2.530328 8.837313 10.430820 1.765923 1.767074 0.000000 2.456571 3.821102 5.636168 8.699459 8.698281 3.309779 4.593004 8.065738 4.578232 5.350799 4.959468 4.178084 4.683352 4.485828 5.587434 4.467218 3.824295 6.030972 4.688543 6.585567 6.042593 5.565205 2.184407 1.083362 2.126050 2.796358 3.610572 5.742204 6.300003 5.961550 4.738824 3.161368 4.833678 4.186020 5.572857 5.792464 6.572252 5.488569 3.546696 4.965156 6.821988 6.804347 5.475023 5.915395 6.480935 0.000000 3.947091 4.524999 5.437937 9.175146 9.486498 2.565831 4.922980 8.733614 6.122807 6.277848 5.170406 4.392942 5.944876 3.644035 7.525403 3.548773 4.942971 7.086522 5.359494 7.353742 6.601861 5.035318 2.594676 2.077625 1.087652 2.210559 5.433972 6.832739 7.075045 5.809901 4.677219 3.972995 5.272132 2.879206 4.492457 7.826638 8.310771 7.718502 3.083007 3.339184 7.942816 7.133177 5.533013 5.348868 5.674032 3.065416 0.000000 4.873674 5.700625 7.410677 11.026429 11.110273 4.908530 6.572415 10.451000 6.861198 7.353855 6.672945 5.498304 7.100257 5.242033 7.875211 4.482936 6.225296 8.451357 6.957545 8.974371 8.332874 5.422886 4.135287 2.677307 2.155932 1.091534 5.848283 7.579512 8.367111 7.499326 6.549011 4.675557 5.974259 5.039468 6.272163 7.889724 8.886929 7.845303 3.448661 4.613676 9.225668 8.994275 5.613128 5.307650 6.422667 2.512888 3.111093 0.000000 5.517790 5.716207 7.113038 11.225649 11.586599 4.866124 6.526902 10.804431 7.829843 8.219497 7.306050 6.251115 7.806510 5.627383 9.018307 4.922084 6.748030 9.062681 7.193078 9.368686 8.539638 6.074393 4.454645 3.224514 2.133973 1.095445 6.925002 8.599973 9.145479 8.031924 6.978656 5.597603 6.894863 5.163549 6.544592 9.171939 9.956880 9.020239 4.113389 4.667036 9.931490 9.037422 6.535739 5.945202 6.923024 3.557976 2.562733 1.777294 0.000000 5.497846 6.463121 7.795398 11.403284 11.464304 4.861933 7.115828 10.829747 7.298560 7.435131 6.447182 5.175226 7.565177 4.455702 8.493927 3.437118 6.751240 8.870422 7.460514 9.390057 8.777372 4.414595 4.448988 3.221770 2.131662 1.095696 6.379178 7.651348 8.413379 7.069136 6.343951 4.657483 5.642284 4.277917 5.331284 8.488653 9.426600 8.672300 2.638775 3.224561 9.611016 9.421047 4.920786 4.202345 5.290792 3.559584 2.557330 1.778066 1.755443 0.000000 C18H24N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3416,.7657,1.0769;.673,3.2954,.813;1.9024,3.4523,-.9682;5.5147,.212,-1.1416;5.1125,-1.8393,-.5562;-1.0119,1.415,-.9932;1.4133,2.8269,-.0413;4.7972,-.6622,-.6758;.3964,-1.9628,1.3105;-.0758,-2.9049,.1773;-.9704,-2.2472,-.8836;-2.3904,-1.9367,-.3931;1.3259,-.8916,.7606;-3.2644,-1.2806,-1.4684;1.0599,-2.7549,2.4502;-4.7043,-.9922,-1.0174;.9137,.4432,.6302;2.6098,-1.2282,.3319;1.7842,1.3981,.0762;3.4442,-.268,-.2218;3.0489,1.0516,-.3684;-5.5547,-2.2469,-.7885;-1.2561,1.3125,.1791;-2.4871,1.6743,.8854;-3.5247,2.1813,.2117;-4.8282,2.5809,.8138;-.4773,-1.4599,1.7258;-.6163,-3.7418,.6351;.8089,-3.3398,-.3023;-1.0406,-2.9197,-1.7459;-.5015,-1.3295,-1.2573;-2.3549,-1.2761,.4818;-2.8525,-2.8689,-.0482;-2.7874,-.3461,-1.7819;-3.2894,-1.9252,-2.3567;.3358,-3.4419,2.8953;1.9023,-3.354,2.0933;1.4263,-2.0899,3.2362;-4.6774,-.3962,-.0978;-5.1911,-.3658,-1.7739;2.9684,-2.245,.4099;3.7009,1.7903,-.8108;-5.155,-2.8676,.0179;-6.5825,-1.9855,-.521;-5.5928,-2.8628,-1.6929;-2.509,1.5158,1.9569;-3.4131,2.3097,-.8626;-4.8548,2.4147,1.8923;-5.0294,3.6394,.6163;-5.6455,2.0174,.3502; 0.2898646 0.1342879 0.1043535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.06D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.52D-07 NBFU= 713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44170393563 -1261.44170394 1 1.256436317816e+03 -7.911030506187e+03 2.909223049865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7711 328.78 0.0148 0.000 89 98 -0.11288 89 99 -0.14679 91 98 0.22374 91 99 0.26256 92 99 -0.10406 94 98 -0.11090 94 99 -0.13254 95 98 0.30901 95 99 0.28798 96 98 -0.10774 96 99 -0.10345 97 98 -0.17543 97 99 -0.16971 -1261.30311892 2 Singlet-A 3.7928 326.90 0.0000 0.000 92 98 0.12883 93 98 0.54125 93 99 -0.37733 94 98 0.12250 3 Singlet-A 3.9908 310.67 0.0623 0.000 95 99 0.30698 97 98 0.60464 97 99 0.12977 4 Singlet-A 4.2263 293.36 0.0065 0.000 87 99 -0.19301 89 98 0.27249 89 99 0.24494 91 98 0.23596 91 99 0.18611 94 98 -0.25309 94 99 -0.19002 95 98 -0.19485 5 Singlet-A 4.2996 288.36 0.0031 0.000 86 98 -0.10354 87 98 0.45983 87 99 -0.27610 89 98 0.19987 89 99 -0.18605 91 98 0.14982 91 99 -0.16643 6 Singlet-A 4.3248 286.68 0.0554 0.000 96 98 0.13924 96 99 0.10878 97 98 -0.19661 97 99 0.62926 7 Singlet-A 4.3472 285.21 0.0145 0.000 95 99 0.10846 96 98 0.62193 96 99 0.17382 97 99 -0.20810 8 Singlet-A 4.4796 276.78 0.1691 0.000 89 99 0.13850 94 98 -0.10141 95 98 0.53350 95 99 -0.29204 96 99 0.15033 97 98 0.16068 9 Singlet-A 4.5830 270.53 0.0052 0.000 89 98 0.14568 89 99 0.16104 91 98 0.18381 91 99 0.10599 94 98 0.52185 94 99 0.17140 94 100 0.15755 95 98 0.12461 10 Singlet-A 4.6564 266.27 0.0072 0.000 95 99 0.17597 96 98 -0.22004 96 99 0.63492 PT42170.800S Tue Oct 8 18:25:40 2024 -19.20806 -19.17884 -19.17737 -19.17702 -19.17683 -19.14211 -14.57453 -14.57251 -10.33557 -10.29691 -10.27216 -10.26541 -10.23527 -10.23197 -10.22971 -10.22294 -10.20630 -10.20564 -10.19738 -10.18580 -10.18250 -10.17504 -10.17292 -10.17286 -10.16792 -10.16488 -1.25812 -1.25566 -1.14949 -1.08420 -1.08238 -1.06493 -0.93234 -0.85959 -0.85486 -0.83920 -0.81805 -0.79659 -0.76800 -0.76186 -0.73978 -0.72686 -0.71628 -0.67649 -0.66462 -0.65708 -0.61552 -0.60974 -0.59285 -0.58733 -0.58087 -0.57294 -0.56902 -0.55976 -0.55571 -0.54872 -0.54682 -0.53235 -0.52204 -0.51888 -0.49566 -0.48987 -0.47632 -0.46790 -0.46177 -0.45912 -0.45588 -0.45115 -0.44712 -0.44470 -0.43520 -0.42329 -0.42072 -0.41409 -0.40601 -0.40174 -0.39321 -0.38310 -0.38240 -0.37153 -0.36794 -0.36003 -0.35277 -0.34337 -0.33719 -0.33655 -0.33587 -0.33304 -0.33206 -0.32951 -0.32376 -0.32072 -0.31803 -0.31728 -0.30171 -0.29916 -0.29093 -0.11974 -0.10964 -0.07729 -0.04779 -0.02366 -0.01155 -0.00600 0.00106 0.00441 0.01253 0.01485 0.01889 0.02567 0.02781 0.02937 0.03780 0.03967 0.04318 0.04618 0.04810 0.05400 0.05654 0.06151 0.06479 0.06850 0.06968 0.07247 0.07551 0.07670 0.07847 0.08208 0.08957 0.09401 0.09653 0.09767 0.10141 0.10404 0.10633 0.10915 0.11011 0.11407 0.11493 0.11889 0.12386 0.12979 0.13392 0.13402 0.13497 0.14026 0.14136 0.14548 0.14715 0.15120 0.15544 0.15694 0.15824 0.16192 0.16718 0.16873 0.17218 0.17462 0.17742 0.18084 0.18116 0.18367 0.18702 0.18764 0.18848 0.18925 0.19213 0.19549 0.19679 0.20116 0.20192 0.20475 0.20776 0.21018 0.21135 0.21332 0.21634 0.21713 0.22079 0.22235 0.22407 0.22581 0.23067 0.23488 0.23593 0.23744 0.23933 0.24279 0.24435 0.24717 0.24838 0.24973 0.25239 0.25662 0.25738 0.25999 0.26412 0.26498 0.26815 0.26959 0.27340 0.27524 0.27762 0.28038 0.28376 0.29073 0.29392 0.29669 0.29705 0.30393 0.30495 0.31050 0.31306 0.31756 0.31894 0.32228 0.32351 0.32688 0.32988 0.33269 0.33717 0.33914 0.34425 0.34642 0.35026 0.35518 0.36756 0.36952 0.37377 0.37528 0.37849 0.38298 0.38796 0.39139 0.39419 0.39880 0.40039 0.40758 0.41263 0.41408 0.41979 0.42232 0.42639 0.43009 0.43457 0.43703 0.43972 0.44755 0.45759 0.46032 0.46348 0.46760 0.47131 0.47502 0.48426 0.48880 0.49130 0.49769 0.50679 0.51169 0.51696 0.52267 0.52623 0.52949 0.53831 0.54117 0.54941 0.55287 0.55760 0.56606 0.57183 0.57915 0.58660 0.58903 0.59861 0.60275 0.60991 0.61294 0.62080 0.62461 0.62879 0.63173 0.63611 0.63936 0.64362 0.65144 0.65546 0.65695 0.66386 0.66976 0.67168 0.67934 0.68313 0.68416 0.68822 0.69108 0.69365 0.69570 0.70008 0.70423 0.71088 0.71319 0.71473 0.71903 0.72087 0.72203 0.72986 0.73325 0.73840 0.74653 0.74815 0.75282 0.76849 0.77528 0.77773 0.78197 0.78428 0.79349 0.79763 0.80267 0.81381 0.81990 0.82474 0.82965 0.83467 0.83912 0.84822 0.85624 0.86109 0.87856 0.88215 0.89264 0.90366 0.91486 0.92006 0.92195 0.92627 0.93933 0.94134 0.94808 0.95810 0.96508 0.97132 0.97186 0.98120 0.99152 0.99939 1.01196 1.01803 1.02422 1.02983 1.03482 1.04327 1.05321 1.05721 1.06688 1.07182 1.07591 1.08286 1.09443 1.09798 1.11038 1.11152 1.12796 1.13426 1.14872 1.16505 1.17091 1.17630 1.18043 1.18618 1.19441 1.19932 1.20951 1.21399 1.22027 1.23271 1.24419 1.24876 1.26003 1.26140 1.26870 1.27393 1.28078 1.28592 1.29053 1.30618 1.31557 1.32243 1.33211 1.34290 1.36868 1.37733 1.38205 1.39067 1.40439 1.40854 1.41612 1.42866 1.43658 1.44628 1.45829 1.46388 1.46901 1.46912 1.47706 1.49671 1.49833 1.51072 1.51535 1.52742 1.53140 1.53797 1.54259 1.54645 1.55148 1.55806 1.56381 1.56922 1.57098 1.57697 1.58290 1.58520 1.59491 1.60039 1.60797 1.61823 1.61893 1.62688 1.63242 1.63589 1.64083 1.64735 1.65388 1.66042 1.67202 1.67611 1.68536 1.69054 1.69977 1.70320 1.71116 1.71638 1.71889 1.72224 1.72879 1.73929 1.74271 1.75130 1.76009 1.76379 1.76516 1.78052 1.78278 1.78518 1.79118 1.79571 1.80211 1.81747 1.82231 1.83445 1.84052 1.84588 1.85750 1.86618 1.86935 1.87858 1.88193 1.88747 1.90232 1.90355 1.92569 1.93219 1.94595 1.95804 1.97245 1.98027 1.98434 1.99450 1.99823 2.00443 2.01430 2.02702 2.03231 2.04392 2.05130 2.05841 2.06558 2.08652 2.09412 2.10346 2.11751 2.12960 2.13275 2.14828 2.16187 2.17578 2.18353 2.19424 2.19807 2.21087 2.22161 2.24046 2.24762 2.25786 2.26217 2.27162 2.27652 2.28425 2.30116 2.30786 2.31705 2.32353 2.33399 2.34570 2.35453 2.36027 2.37428 2.38344 2.40473 2.42145 2.43063 2.43771 2.44048 2.45463 2.45605 2.46448 2.46751 2.47373 2.49948 2.51393 2.51711 2.52590 2.53204 2.53725 2.54355 2.55271 2.55988 2.56917 2.57188 2.57753 2.58404 2.59960 2.62045 2.63062 2.63172 2.63560 2.64584 2.65111 2.66330 2.67213 2.67633 2.68921 2.69031 2.69975 2.71626 2.72345 2.72820 2.73677 2.74061 2.74744 2.75613 2.76540 2.76984 2.77829 2.78857 2.79866 2.80361 2.80802 2.81341 2.82546 2.82775 2.83414 2.84169 2.84776 2.84958 2.86480 2.87089 2.87612 2.88277 2.89094 2.89997 2.90536 2.91051 2.92153 2.92671 2.93527 2.94970 2.95954 2.96636 2.97344 3.00692 3.01528 3.02968 3.03246 3.03742 3.05134 3.05755 3.07741 3.09148 3.10152 3.10681 3.12883 3.14507 3.18195 3.19134 3.20434 3.21544 3.23869 3.25600 3.26745 3.28602 3.29053 3.30937 3.33342 3.35252 3.36747 3.36826 3.38751 3.39760 3.41210 3.45739 3.46488 3.47549 3.53832 3.55295 3.56206 3.59203 3.63166 3.63809 3.68306 3.70222 3.71969 3.76202 3.76618 3.77606 3.78297 3.78707 3.79296 3.79791 3.80712 3.81343 3.81786 3.82271 3.82763 3.85611 3.85954 3.87509 3.88809 3.91662 3.93672 4.01480 4.06120 4.09839 4.11771 4.14225 4.17747 4.19836 4.22542 4.27626 4.32941 4.36107 4.38484 4.39369 4.51745 4.54531 4.68869 4.73323 4.82896 4.98487 5.00643 5.03263 5.08595 5.09848 5.11159 5.15321 5.16613 5.18091 5.22590 5.30112 5.42741 5.67763 5.73965 5.76214 5.95341 6.25028 6.25870 23.51936 23.74394 23.82442 23.86314 23.87829 23.89057 23.89891 23.91220 23.92599 23.93588 23.94692 23.96283 23.97138 23.97727 24.01085 24.05905 24.14024 24.21518 35.38750 35.41727 49.88243 49.88856 49.96244 49.98646 49.99161 50.03436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.158215 0.092403 0.043216 0.019340 0.005124 -0.062580 -0.245132 -0.227731 0.299838 -0.342913 -0.447778 -0.015635 1.036205 -0.216824 -0.617983 -0.365864 0.106312 -0.637626 0.411621 -0.398988 -0.201685 -0.539462 -0.934499 0.031576 0.160012 -0.689484 0.159941 0.140135 0.148755 0.144327 0.160807 0.109979 0.127321 0.154153 0.133566 0.148398 0.150786 0.151857 0.134777 0.143405 0.171873 0.196447 0.130095 0.137249 0.138285 0.141107 0.174434 0.148476 0.169382 0.164767 -0.00000 -6.5052 -2.5691 3.0612 7.6347 -167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125 -3.6114 -1.8158 5.4272 -6.0862 5.6575 0.9125 -213.0527 -26.6419 0.1476 -33.0096 89.7975 48.2427 1.3275 -1.8630 8.5044 -5.4570 -10031.1527 -4028.4418 -1076.5915 -29.6013 197.1047 -120.4929 -1.3586 -50.2603 7.5143 -2145.9739 -1712.6917 -830.2097 8.7047 11.6528 -18.4100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum meptyl-dinocap CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4417039 RMSD=5.147e-09 PG=C01 [X(C18H24N2O6)] 0 -0.499827073 0.6117122773 1.122694861 0 0.3381313071 3.2160028778 1.0042752121 0 1.5606146112 3.5545022646 -0.7562344675 0 5.3893898132 0.5854198716 -1.0775563588 0 5.1280310036 -1.5176483801 -0.6074339562 0 -1.2053405446 1.3254804817 -0.9142143693 0 1.1123633387 2.8470985859 0.1315768325 0 4.7324180648 -0.3602752088 -0.6654243062 0 0.4245990836 -2.0680120475 1.2135295205 0 0.0232746049 -2.977116593 0.0272018425 0 -0.9105853276 -2.3256821305 -1.003193475 0 -2.350602499 -2.1410790391 -0.5075684623 0 1.2797898841 -0.9068222147 0.729753189 0 -3.263760387 -1.4890068535 -1.552301753 0 1.1368877056 -2.8735748843 2.3135991269 0 -4.7219728486 -1.3257738103 -1.0974562454 0 0.7765160741 0.4015282894 0.6688443724 0 2.5855530467 -1.1301160978 0.2932927462 0 1.5809507561 1.4430140818 0.1741853519 0 3.3535789362 -0.0857723242 -0.2010820949 0 2.8683733684 1.2094623765 -0.2788115029 0 -5.4842909765 -2.6467516486 -0.9435339591 0 -1.4464436511 1.1424140282 0.2489153064 0 -2.7023497947 1.3792868292 0.9642817351 0 -3.769943459 1.8496274674 0.3111585202 0 -5.1003889158 2.1247964916 0.9240654988 0 -0.4835208907 -1.6500635288 1.6487359769 0 -0.4597164659 -3.873093357 0.4347574843 0 0.9378366549 -3.3230601462 -0.468442272 0 -0.9307036261 -2.9531768851 -1.9012437446 0 -0.505028562 -1.3586764057 -1.322929613 0 -2.3644332943 -1.5284269603 0.4021800982 0 -2.7483837234 -3.1204460252 -0.2173366451 0 -2.8514677907 -0.5081111184 -1.810984062 0 -3.2405444754 -2.0843078712 -2.474488696 0 0.4604190368 -3.6322071883 2.7151620197 0 2.0202327844 -3.3927922084 1.9312027775 0 1.4532444331 -2.2288634808 3.13728962 0 -4.7399999007 -0.7804690283 -0.1466353892 0 -5.2480220607 -0.6940252357 -1.8225407199 0 3.013497709 -2.122450366 0.3187427316 0 3.4693868921 2.014397305 -0.6754699765 0 -5.0457149791 -3.2816138379 -0.1689650864 0 -6.5287117304 -2.4719235777 -0.6700734632 0 -5.4760349297 -3.2133970412 -1.8802960288 0 -2.7174380611 1.1613379015 2.0253866868 0 -3.6633000915 2.0439171581 -0.7536727103 0 -5.1195432415 1.8984685701 1.9917052029 0 -5.3736401165 3.1761504391 0.7826822292 0 -5.8748371679 1.5324113967 0.4242070192 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4998,.6117,1.1227;.3381,3.216,1.0043;1.5606,3.5545,-.7562;5.3894,.5854,-1.0776;5.128,-1.5176,-.6074;-1.2053,1.3255,-.9142;1.1124,2.8471,.1316;4.7324,-.3603,-.6654;.4246,-2.068,1.2135;.0233,-2.9771,.0272;-.9106,-2.3257,-1.0032;-2.3506,-2.1411,-.5076;1.2798,-.9068,.7298;-3.2638,-1.489,-1.5523;1.1369,-2.8736,2.3136;-4.722,-1.3258,-1.0975;.7765,.4015,.6688;2.5856,-1.1301,.2933;1.581,1.443,.1742;3.3536,-.0858,-.2011;2.8684,1.2095,-.2788;-5.4843,-2.6468,-.9435;-1.4464,1.1424,.2489;-2.7024,1.3793,.9643;-3.7699,1.8496,.3112;-5.1004,2.1248,.9241;-.4835,-1.6501,1.6487;-.4597,-3.8731,.4348;.9378,-3.3231,-.4684;-.9307,-2.9532,-1.9012;-.505,-1.3587,-1.3229;-2.3644,-1.5284,.4022;-2.7484,-3.1204,-.2173;-2.8515,-.5081,-1.811;-3.2405,-2.0843,-2.4745;.4604,-3.6322,2.7152;2.0202,-3.3928,1.9312;1.4532,-2.2289,3.1373;-4.74,-.7805,-.1466;-5.248,-.694,-1.8225;3.0135,-2.1225,.3187;3.4694,2.0144,-.6755;-5.0457,-3.2816,-.169;-6.5287,-2.4719,-.6701;-5.476,-3.2134,-1.8803;-2.7174,1.1613,2.0254;-3.6633,2.0439,-.7537;-5.1195,1.8985,1.9917;-5.3736,3.1761,.7827;-5.8748,1.5324,.4242; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point meptyl-dinocap CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3416,.7657,1.0769;.673,3.2954,.813;1.9024,3.4523,-.9682;5.5147,.212,-1.1416;5.1125,-1.8393,-.5562;-1.0119,1.415,-.9932;1.4133,2.8269,-.0413;4.7972,-.6622,-.6758;.3964,-1.9628,1.3105;-.0758,-2.9049,.1773;-.9704,-2.2472,-.8836;-2.3904,-1.9367,-.3931;1.3259,-.8916,.7606;-3.2644,-1.2806,-1.4684;1.0599,-2.7549,2.4502;-4.7043,-.9922,-1.0174;.9137,.4432,.6302;2.6098,-1.2282,.3319;1.7842,1.3981,.0762;3.4442,-.268,-.2218;3.0489,1.0516,-.3684;-5.5547,-2.2469,-.7885;-1.2561,1.3125,.1791;-2.4871,1.6743,.8854;-3.5247,2.1813,.2117;-4.8282,2.5809,.8138;-.4773,-1.4599,1.7258;-.6163,-3.7418,.6351;.8089,-3.3398,-.3023;-1.0406,-2.9197,-1.7459;-.5015,-1.3295,-1.2573;-2.3549,-1.2761,.4818;-2.8525,-2.8689,-.0482;-2.7874,-.3461,-1.7819;-3.2894,-1.9252,-2.3567;.3358,-3.4419,2.8953;1.9023,-3.354,2.0933;1.4263,-2.0899,3.2362;-4.6774,-.3962,-.0978;-5.1911,-.3658,-1.7739;2.9684,-2.245,.4099;3.7009,1.7903,-.8108;-5.155,-2.8676,.0179;-6.5825,-1.9855,-.521;-5.5928,-2.8628,-1.6929;-2.509,1.5158,1.9569;-3.4131,2.3097,-.8626;-4.8548,2.4147,1.8923;-5.0294,3.6394,.6163;-5.6455,2.0174,.3502; 0.2898646 0.1342879 0.1043535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1230 RedAO= T EigKep= 1.37D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 9.07D-07 NBFU= 1224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1330 1330 1330 1330 1330 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44761094327 -1261.52721016153 -0.079599218254 -1261.52670200675 0.000508154776 -1261.52779403562 -0.001092028872 -1261.52782966994 -0.000035634322 -1261.52783272851 -0.000003058563 -1261.52783469124 -0.000001962733 -1261.52783495674 -0.000000265500 -1261.52783499987 -0.000000043133 -1261.52783500127 -0.000000001396 -1261.52783500184 -0.000000000567 -1261.52783500171 0.000000000124 -1261.52783500153 0.000000000182 -1261.52783500 13 1.256025147682e+03 -7.911242637165e+03 2.909760219912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411711754 LenY= 1409789372 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT49977.400S Tue Oct 8 21:47:05 2024 -19.20618 -19.17696 -19.17550 -19.17506 -19.17491 -19.13933 -14.57135 -14.56926 -10.33150 -10.29310 -10.26829 -10.26147 -10.23146 -10.22864 -10.22618 -10.22132 -10.20418 -10.20356 -10.19573 -10.18393 -10.18050 -10.17338 -10.17158 -10.17143 -10.16655 -10.16347 -1.25150 -1.24878 -1.14443 -1.07828 -1.07618 -1.05985 -0.92785 -0.85644 -0.85077 -0.83692 -0.81633 -0.79435 -0.76605 -0.75948 -0.73576 -0.72398 -0.71512 -0.67411 -0.66159 -0.65534 -0.61394 -0.60733 -0.59074 -0.58523 -0.57934 -0.57077 -0.56595 -0.55623 -0.55249 -0.54628 -0.54416 -0.53061 -0.51986 -0.51649 -0.49404 -0.48710 -0.47421 -0.46588 -0.46048 -0.45754 -0.45432 -0.44948 -0.44555 -0.44391 -0.43272 -0.42195 -0.41907 -0.41278 -0.40468 -0.40030 -0.39206 -0.38174 -0.38137 -0.37043 -0.36641 -0.35865 -0.35169 -0.34247 -0.33607 -0.33530 -0.33368 -0.33222 -0.33021 -0.32845 -0.32218 -0.31972 -0.31653 -0.31541 -0.29972 -0.29834 -0.28892 -0.11708 -0.10684 -0.07613 -0.04562 -0.02084 -0.01239 -0.00677 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0.77796 0.77991 0.78393 0.79102 0.79205 0.79829 0.80751 0.81581 0.81829 0.82344 0.82705 0.82889 0.83320 0.83712 0.84290 0.84993 0.85173 0.85446 0.86140 0.86935 0.87296 0.87702 0.87877 0.88059 0.89199 0.89373 0.89589 0.90609 0.91065 0.91286 0.91846 0.92319 0.93034 0.93821 0.94872 0.95411 0.95750 0.96130 0.96837 0.97573 0.97766 0.98447 0.98753 0.99067 0.99740 1.00062 1.01111 1.01414 1.01866 1.02251 1.02551 1.03248 1.03502 1.03972 1.04421 1.04629 1.05258 1.05384 1.05607 1.06056 1.06430 1.06773 1.07428 1.07515 1.08205 1.08350 1.08466 1.09111 1.09394 1.09704 1.09905 1.10338 1.10971 1.11582 1.11703 1.12152 1.12564 1.13061 1.13169 1.13842 1.14294 1.14516 1.15083 1.15356 1.15553 1.15769 1.16056 1.16464 1.16992 1.17229 1.17897 1.18271 1.18970 1.19274 1.19466 1.19756 1.20371 1.21181 1.21562 1.21607 1.21811 1.22315 1.22901 1.22986 1.23460 1.23695 1.24144 1.24612 1.24735 1.25049 1.25567 1.26068 1.26398 1.26748 1.27219 1.27405 1.28013 1.28414 1.28922 1.29220 1.29601 1.30163 1.30611 1.31096 1.31496 1.31853 1.32241 1.32575 1.32810 1.33234 1.33841 1.34313 1.34545 1.34735 1.35291 1.35654 1.35901 1.36761 1.37159 1.37505 1.37805 1.38282 1.38705 1.39001 1.39271 1.40245 1.40780 1.41087 1.41491 1.41859 1.42412 1.42630 1.43045 1.43615 1.43983 1.44489 1.44686 1.44971 1.45420 1.45630 1.46489 1.46804 1.47276 1.47966 1.48127 1.48609 1.49168 1.49874 1.50746 1.50793 1.50991 1.51035 1.52381 1.52645 1.53039 1.53345 1.53827 1.54715 1.54758 1.54999 1.55414 1.56194 1.56757 1.56869 1.56996 1.58104 1.58744 1.59249 1.59804 1.60119 1.60367 1.61549 1.61720 1.62515 1.62932 1.63006 1.63806 1.64653 1.65930 1.65971 1.67113 1.67563 1.67851 1.68081 1.68576 1.68719 1.69316 1.70773 1.71241 1.71490 1.71973 1.72220 1.73256 1.73949 1.74393 1.74908 1.75704 1.76578 1.77093 1.78651 1.79076 1.79583 1.80402 1.80953 1.81297 1.82356 1.83140 1.83347 1.84621 1.84984 1.86236 1.86672 1.86848 1.87751 1.88903 1.89694 1.91088 1.91780 1.92419 1.93113 1.94317 1.94667 1.95298 1.96025 1.97319 1.98116 1.98847 2.00311 2.01232 2.01522 2.01700 2.02436 2.02949 2.03732 2.04069 2.04653 2.04996 2.05452 2.06685 2.07285 2.08119 2.08684 2.09733 2.10100 2.11433 2.11988 2.12313 2.12963 2.14354 2.14785 2.15434 2.15737 2.16908 2.17302 2.17888 2.19708 2.21191 2.21981 2.22438 2.23066 2.23651 2.24612 2.25437 2.26733 2.27102 2.28036 2.28891 2.29785 2.30755 2.31575 2.32314 2.33542 2.34327 2.35010 2.36088 2.36196 2.38568 2.39374 2.40161 2.40684 2.41152 2.42823 2.43457 2.44292 2.45185 2.45840 2.47929 2.48863 2.50047 2.52192 2.52406 2.53176 2.53452 2.54468 2.55900 2.57346 2.58903 2.60357 2.62274 2.63661 2.66245 2.67888 2.68396 2.69429 2.69744 2.70527 2.71630 2.72656 2.74035 2.75307 2.75340 2.75802 2.77283 2.78028 2.79124 2.79439 2.80159 2.80696 2.81702 2.83362 2.84302 2.85137 2.85462 2.85916 2.86918 2.87162 2.88008 2.89105 2.89604 2.89709 2.89972 2.90851 2.91424 2.92366 2.92928 2.93219 2.93655 2.95153 2.96051 2.96615 2.96991 2.97690 2.98539 2.98921 2.99265 3.00530 3.01560 3.02428 3.02916 3.03764 3.04628 3.05160 3.06484 3.06728 3.07347 3.07769 3.08833 3.09030 3.09540 3.10704 3.12195 3.12830 3.13361 3.13822 3.14191 3.15009 3.16238 3.16606 3.17001 3.17360 3.18090 3.18520 3.19003 3.19522 3.20387 3.20695 3.21872 3.22375 3.22753 3.23478 3.24567 3.24865 3.25611 3.25730 3.25854 3.26972 3.27126 3.27794 3.28295 3.28912 3.29107 3.29674 3.30857 3.31320 3.31905 3.32493 3.32697 3.33079 3.33671 3.34359 3.34948 3.35740 3.36195 3.36775 3.37459 3.37582 3.38377 3.38644 3.38910 3.39719 3.39862 3.40737 3.41341 3.42110 3.42856 3.43500 3.43927 3.44557 3.45307 3.45834 3.46023 3.46866 3.47992 3.48691 3.48915 3.49858 3.50721 3.51506 3.53201 3.53736 3.54625 3.54886 3.55831 3.56251 3.57399 3.57734 3.58688 3.59273 3.60010 3.60426 3.61325 3.62672 3.62961 3.63763 3.64262 3.65172 3.65592 3.65753 3.66001 3.67714 3.69206 3.69487 3.70366 3.71316 3.72047 3.72742 3.74470 3.75069 3.76538 3.77535 3.78106 3.78739 3.79261 3.80179 3.81927 3.82732 3.83704 3.84998 3.85924 3.86313 3.86781 3.87711 3.89339 3.90040 3.90253 3.91297 3.92037 3.93373 3.94575 3.94775 3.95271 3.95901 3.96954 3.97707 3.98878 3.99438 4.00949 4.01470 4.02315 4.03715 4.04732 4.05758 4.06404 4.07005 4.09553 4.10084 4.10719 4.11431 4.12530 4.13127 4.14274 4.14898 4.15393 4.17170 4.17889 4.19093 4.19740 4.20825 4.21565 4.22117 4.22869 4.23699 4.25872 4.27085 4.27490 4.29278 4.29371 4.29931 4.30467 4.30666 4.31229 4.31974 4.32592 4.33177 4.33517 4.34904 4.35270 4.35631 4.36464 4.36809 4.38053 4.38097 4.38883 4.39670 4.40167 4.40759 4.42260 4.43198 4.44074 4.44593 4.44625 4.45610 4.46865 4.48149 4.49091 4.49803 4.50223 4.51868 4.52302 4.53450 4.54036 4.54889 4.55018 4.55561 4.55991 4.56840 4.57431 4.58180 4.58621 4.59252 4.60675 4.61439 4.61757 4.62908 4.64107 4.64801 4.65330 4.65905 4.67442 4.68375 4.68713 4.68870 4.69788 4.70233 4.70914 4.71481 4.74160 4.74777 4.75682 4.78618 4.78869 4.80073 4.81409 4.82084 4.83575 4.84572 4.85081 4.85986 4.87558 4.88450 4.89793 4.90700 4.90999 4.92852 4.95094 4.96119 5.00538 5.01622 5.02564 5.03190 5.04302 5.05062 5.06727 5.07967 5.08263 5.08388 5.09288 5.10298 5.10944 5.13368 5.13697 5.15376 5.16546 5.21235 5.21647 5.24791 5.29783 5.31141 5.33919 5.34815 5.36955 5.39279 5.40217 5.40405 5.42561 5.44452 5.45386 5.46810 5.48179 5.48826 5.50704 5.52254 5.52355 5.53509 5.54655 5.55582 5.56750 5.57288 5.58559 5.59456 5.60162 5.60833 5.61778 5.61977 5.62941 5.65269 5.65500 5.66579 5.69119 5.70692 5.72870 5.73913 5.75532 5.76079 5.76722 5.77122 5.79786 5.80442 5.80703 5.82412 5.82914 5.83556 5.85439 5.86375 5.87804 5.88688 5.90184 5.90696 5.91448 5.94752 5.95045 5.98630 6.02305 6.13487 6.14700 6.25165 6.26240 6.34201 6.35990 6.36821 6.43600 6.46186 6.46500 6.52491 6.59939 6.76682 6.91444 6.93642 7.01433 7.03254 7.09839 7.11868 7.14556 7.15120 7.16009 7.16601 7.17083 7.17356 7.19692 7.21276 7.21966 7.23571 7.25464 7.26454 7.26949 7.27959 7.28647 7.30422 7.31055 7.32030 7.33451 7.34363 7.34711 7.35809 7.37957 7.40000 7.41412 7.42307 7.45233 7.47023 7.48382 7.48668 7.49471 7.50542 7.51655 7.52659 7.54701 7.56677 7.59299 7.59593 7.62578 7.64827 7.66196 7.67199 7.70928 7.71914 7.73684 7.75320 7.77196 7.78162 7.79902 7.82064 7.83907 7.84861 7.86446 7.86685 7.88589 7.88861 7.90975 7.94632 7.97976 7.98927 8.00567 8.02257 8.04173 8.04982 8.06684 8.08362 8.08499 8.09509 8.14649 8.17709 8.19672 8.22180 8.23039 8.25036 8.27932 8.29371 8.33031 8.34710 8.35969 8.38570 8.42310 8.45246 8.49267 8.50235 8.54119 8.54659 8.60046 8.66455 8.71850 8.77391 8.92868 9.36186 10.29652 10.33097 10.38060 10.44581 10.74380 10.76804 11.18224 11.19544 11.22145 11.24616 14.29022 14.29305 14.31472 14.34137 14.34799 14.35299 14.36020 14.38775 14.44570 14.46655 14.48489 14.50224 14.58762 14.59118 14.59404 14.61144 14.63236 14.66546 14.67870 14.71317 14.83787 14.88520 14.88937 14.96315 14.97295 14.99044 15.13704 15.21306 15.42250 15.43499 24.16021 24.24070 24.25617 24.34099 24.36193 24.42829 24.48196 24.51903 24.52160 24.52553 24.53711 24.94100 24.96724 25.16699 25.34043 25.39469 25.74083 25.76838 36.15368 36.16863 50.26451 50.34104 50.34779 50.51727 50.52590 50.53132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.550183 -0.331361 -0.398456 -0.382317 -0.401780 -0.626811 -0.018862 -0.052481 0.005842 -0.082548 -0.395031 -0.505531 0.781607 -0.156283 -0.484826 -0.290720 0.413900 -0.406355 0.570425 0.425411 -0.260180 -0.521795 0.603598 -0.322544 0.044804 -0.404316 0.135491 0.133726 0.135137 0.128980 0.196259 0.173151 0.134136 0.169423 0.141515 0.152206 0.167175 0.148972 0.202700 0.133274 0.176553 0.204648 0.151067 0.133113 0.146106 0.137881 0.163929 0.139811 0.166488 0.175052 -0.00000 -6.3888 -2.4744 3.0323 7.4923 -166.0715 -164.3871 -157.3840 -6.1642 5.2549 0.9786 -3.4573 -1.7730 5.2302 -6.1642 5.2549 0.9786 -202.4050 -23.8765 -0.2203 -30.7155 88.2461 46.0308 2.4236 -0.6545 7.9840 -5.9553 -9960.0296 -4008.5917 -1074.3496 -35.3881 181.7438 -121.1141 -1.0033 -51.2667 7.4374 -2134.4854 -1706.2203 -826.5883 7.8399 8.2466 -16.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-08T00:00:00.000 0 Single Point meptyl-dinocap CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.527835 RMSD=2.999e-09 Dipole=-2.4446864,-1.208351,1.1190399 Quadrupole=-1.9607681,-2.0470656,4.0078337,-4.8315556,3.5653304,0.6517067 PG=C01 [X(C18H24N2O6)] 0 -0.499827073 0.6117122773 1.122694861 0 0.3381313071 3.2160028778 1.0042752121 0 1.5606146112 3.5545022646 -0.7562344675 0 5.3893898132 0.5854198716 -1.0775563588 0 5.1280310036 -1.5176483801 -0.6074339562 0 -1.2053405446 1.3254804817 -0.9142143693 0 1.1123633387 2.8470985859 0.1315768325 0 4.7324180648 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